5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide

C15H15ClN2S — CID 62492832

IUPAC5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyDUTAWVLYLYYLHS-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.89
Rot. Bonds4

About 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide

5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide (PubChem CID 62492832) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
PubChem CID62492832
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyDUTAWVLYLYYLHS-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

5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
CID 62495055
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide (CID 62492832) is 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide is Cc1ccccc1CNc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is DUTAWVLYLYYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-10-4-2-3-5-11(10)9-18-14-7-6-12(16)8-13(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19).
What are the key properties of 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide?
5-chloro-2-[(2-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 5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62492832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).