2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide

C15H12ClN3S2 — CID 63515168

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C15H12ClN3S2/c1-8-2-4-10(14(17)20)12(6-8)19-15-18-11-5-3-9(16)7-13(11)21-15/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyKPNDJKBTUYBUOC-UHFFFAOYSA-N
MW333.87 g/mol
LogP4.64
Rot. Bonds3

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide (PubChem CID 63515168) has the molecular formula C15H12ClN3S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
PubChem CID63515168
Molecular FormulaC15H12ClN3S2
Molecular Weight333.87 g/mol
Exact Mass333.02
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C15H12ClN3S2/c1-8-2-4-10(14(17)20)12(6-8)19-15-18-11-5-3-9(16)7-13(11)21-15/h2-7H,1H3,(H2,17,20)(H,18,19)
InChIKeyKPNDJKBTUYBUOC-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

6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 107107696
6-chloro-N-(3,6-dichloropyridazin-4-yl)-1,3-benzothiazol-2-amine
CID 166929373
4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 63516010
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide (CID 63515168) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Nc2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide?
The InChIKey is KPNDJKBTUYBUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S2/c1-8-2-4-10(14(17)20)12(6-8)19-15-18-11-5-3-9(16)7-13(11)21-15/h2-7H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide 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-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63515168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).