2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide

C15H15ClN2S — CID 62500937

IUPAC2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C15H15ClN2S/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(16)14(13)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyLPYVHWBHSFULJC-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.89
Rot. Bonds4

About 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide

2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide (PubChem CID 62500937) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
PubChem CID62500937
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C15H15ClN2S/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(16)14(13)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyLPYVHWBHSFULJC-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-[[4-(aminomethyl)phenyl]methylamino]-6-chlorobenzamide
CID 81089935
2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62496023
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide (CID 62500937) is 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide is Cc1ccc(CNc2cccc(Cl)c2C(N)=S)cc1.
What is the InChIKey of 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is LPYVHWBHSFULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(16)14(13)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19).
What are the key properties of 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide?
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 290.82 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62500937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).