BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE
Thuốc Gốc
Small Molecule
CTHH: C13H14ClN3S
PTK: 279.788
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
279.788
Monoisotopic mass
279.05969586
InChI
InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChI Key
InChIKey=ZVZPCRKQNRRBOQ-UHFFFAOYSA-N
IUPAC Name
(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine
Traditional IUPAC Name
(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILES
ClC1=CC=C(C=C1)C1=NN\C(SC1)=N\CCC=C
Độ hòa tan
1.63e-02 g/l
logP
3.7
logS
-4.2
pKa (strongest acidic)
19.16
pKa (Strongest Basic)
4.16
PSA
36.75 Å2
Refractivity
89.18 m3·mol-1
Polarizability
30.16 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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