2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

C12H12ClN3S2 — CID 55152436

IUPAC2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c(Cl)c2)cs1
InChIInChI=1S/C12H12ClN3S2/c1-7-16-9(6-18-7)5-15-8-2-3-10(12(14)17)11(13)4-8/h2-4,6,15H,5H2,1H3,(H2,14,17)
InChIKeyWYQXUOWOZXDAGS-UHFFFAOYSA-N
MW297.84 g/mol
LogP3.35
Rot. Bonds4

About 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 55152436) has the molecular formula C12H12ClN3S2 and a molecular weight of 297.84 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID55152436
Molecular FormulaC12H12ClN3S2
Molecular Weight297.84 g/mol
Exact Mass297.02
IUPAC Name2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c(Cl)c2)cs1
InChIInChI=1S/C12H12ClN3S2/c1-7-16-9(6-18-7)5-15-8-2-3-10(12(14)17)11(13)4-8/h2-4,6,15H,5H2,1H3,(H2,14,17)
InChIKeyWYQXUOWOZXDAGS-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 53.35
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

2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54864080
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-chloro-4-(thiophen-3-ylmethylamino)benzenecarbothioamide
CID 63243385
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
4-amino-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282058
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (CID 55152436) is 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is Cc1nc(CNc2ccc(C(N)=S)c(Cl)c2)cs1.
What is the InChIKey of 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is WYQXUOWOZXDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S2/c1-7-16-9(6-18-7)5-15-8-2-3-10(12(14)17)11(13)4-8/h2-4,6,15H,5H2,1H3,(H2,14,17).
What are the key properties of 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 297.84 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 55152436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).