2-methyl-4-(3-methylanilino)benzenecarbothioamide

C15H16N2S — CID 81279626

IUPAC2-methyl-4-(3-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Nc2ccc(C(N)=S)c(C)c2)c1
InChIInChI=1S/C15H16N2S/c1-10-4-3-5-12(8-10)17-13-6-7-14(15(16)18)11(2)9-13/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyIBMCZBWCGZZBMA-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.68
Rot. Bonds3

About 2-methyl-4-(3-methylanilino)benzenecarbothioamide

2-methyl-4-(3-methylanilino)benzenecarbothioamide (PubChem CID 81279626) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-4-(3-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylanilino)benzenecarbothioamide
PubChem CID81279626
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name2-methyl-4-(3-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Nc2ccc(C(N)=S)c(C)c2)c1
InChIInChI=1S/C15H16N2S/c1-10-4-3-5-12(8-10)17-13-6-7-14(15(16)18)11(2)9-13/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyIBMCZBWCGZZBMA-UHFFFAOYSA-N
XLogP3.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.68
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

4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-amino-5-(3-methylanilino)benzamide
CID 61307453
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82795390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(3-methylanilino)benzenecarbothioamide (CID 81279626) is 2-methyl-4-(3-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(3-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(3-methylanilino)benzenecarbothioamide is Cc1cccc(Nc2ccc(C(N)=S)c(C)c2)c1.
What is the InChIKey of 2-methyl-4-(3-methylanilino)benzenecarbothioamide?
The InChIKey is IBMCZBWCGZZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-10-4-3-5-12(8-10)17-13-6-7-14(15(16)18)11(2)9-13/h3-9,17H,1-2H3,(H2,16,18).
What are the key properties of 2-methyl-4-(3-methylanilino)benzenecarbothioamide?
2-methyl-4-(3-methylanilino)benzenecarbothioamide has a molecular weight of 256.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 81279626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).