4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide

C14H14ClN3S2 — CID 63520477

IUPAC4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H14ClN3S2/c15-8-5-6-9(13(16)19)11(7-8)18-14-17-10-3-1-2-4-12(10)20-14/h5-7H,1-4H2,(H2,16,19)(H,17,18)
InChIKeyPHDVSPZPBOXPIZ-UHFFFAOYSA-N
MW323.87 g/mol
LogP4.05
Rot. Bonds3

About 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide

4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide (PubChem CID 63520477) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
PubChem CID63520477
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC Name4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H14ClN3S2/c15-8-5-6-9(13(16)19)11(7-8)18-14-17-10-3-1-2-4-12(10)20-14/h5-7H,1-4H2,(H2,16,19)(H,17,18)
InChIKeyPHDVSPZPBOXPIZ-UHFFFAOYSA-N
XLogP4.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115368096
4-chloro-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzonitrile
CID 63093228
5-chloro-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzonitrile
CID 62493395
2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
CID 114882155
2-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-4-carbothioamide
CID 114767423
2-amino-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzamide
CID 115545359
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate
CID 115545374

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide (CID 63520477) is 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1nc2c(s1)CCCC2.
What is the InChIKey of 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide?
The InChIKey is PHDVSPZPBOXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c15-8-5-6-9(13(16)19)11(7-8)18-14-17-10-3-1-2-4-12(10)20-14/h5-7H,1-4H2,(H2,16,19)(H,17,18).
What are the key properties of 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide?
4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide has a molecular weight of 323.87 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 63520477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).