2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide

C15H12ClN3S2 — CID 62501593

IUPAC2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
SMILESCc1ccc2nc(Nc3cccc(Cl)c3C(N)=S)sc2c1
InChIInChI=1S/C15H12ClN3S2/c1-8-5-6-10-12(7-8)21-15(18-10)19-11-4-2-3-9(16)13(11)14(17)20/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyOSRZVONZKRFVOJ-UHFFFAOYSA-N
MW333.87 g/mol
LogP4.64
Rot. Bonds3

About 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide

2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide (PubChem CID 62501593) has the molecular formula C15H12ClN3S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
PubChem CID62501593
Molecular FormulaC15H12ClN3S2
Molecular Weight333.87 g/mol
Exact Mass333.02
IUPAC Name2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
SMILESCc1ccc2nc(Nc3cccc(Cl)c3C(N)=S)sc2c1
InChIInChI=1S/C15H12ClN3S2/c1-8-5-6-10-12(7-8)21-15(18-10)19-11-4-2-3-9(16)13(11)14(17)20/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyOSRZVONZKRFVOJ-UHFFFAOYSA-N
XLogP4.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 54.64
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

N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
2-amino-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzamide
CID 115544304
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
CID 63515168
3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 107107696
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
CID 63758053
N-(3-chloro-2-methylphenyl)-5-methyl-1,3-benzothiazol-2-amine
CID 43213686
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063
N-(6-chloro-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 87379371
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
CID 79513326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide (CID 62501593) is 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide is Cc1ccc2nc(Nc3cccc(Cl)c3C(N)=S)sc2c1.
What is the InChIKey of 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The InChIKey is OSRZVONZKRFVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S2/c1-8-5-6-10-12(7-8)21-15(18-10)19-11-4-2-3-9(16)13(11)14(17)20/h2-7H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide has a molecular weight of 333.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 62501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).