2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide

C16H18N2S — CID 81278781

IUPAC2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2ccc(C(N)=S)c(C)c2)cc1
InChIInChI=1S/C16H18N2S/c1-11-3-5-13(6-4-11)10-18-14-7-8-15(16(17)19)12(2)9-14/h3-9,18H,10H2,1-2H3,(H2,17,19)
InChIKeyIAQRJEYFRQRMBL-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.55
Rot. Bonds4

About 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide

2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide (PubChem CID 81278781) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
PubChem CID81278781
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2ccc(C(N)=S)c(C)c2)cc1
InChIInChI=1S/C16H18N2S/c1-11-3-5-13(6-4-11)10-18-14-7-8-15(16(17)19)12(2)9-14/h3-9,18H,10H2,1-2H3,(H2,17,19)
InChIKeyIAQRJEYFRQRMBL-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.55
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-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833
2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 81277775
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
[4-[(4-methylphenyl)methylamino]phenyl]-(3,4,5-trimethylphenyl)methanone
CID 59551612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide (CID 81278781) is 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide is Cc1ccc(CNc2ccc(C(N)=S)c(C)c2)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is IAQRJEYFRQRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-11-3-5-13(6-4-11)10-18-14-7-8-15(16(17)19)12(2)9-14/h3-9,18H,10H2,1-2H3,(H2,17,19).
What are the key properties of 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide?
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).