2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide

C17H20N2S — CID 81279604

IUPAC2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cc(Nc2ccccc2C(C)C)ccc1C(N)=S
InChIInChI=1S/C17H20N2S/c1-11(2)14-6-4-5-7-16(14)19-13-8-9-15(17(18)20)12(3)10-13/h4-11,19H,1-3H3,(H2,18,20)
InChIKeyXWMSYRYRQSVOAU-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.50
Rot. Bonds4

About 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide

2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 81279604) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
PubChem CID81279604
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cc(Nc2ccccc2C(C)C)ccc1C(N)=S
InChIInChI=1S/C17H20N2S/c1-11(2)14-6-4-5-7-16(14)19-13-8-9-15(17(18)20)12(3)10-13/h4-11,19H,1-3H3,(H2,18,20)
InChIKeyXWMSYRYRQSVOAU-UHFFFAOYSA-N
XLogP4.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
1-N-phenyl-4-N-(2-propan-2-ylphenyl)benzene-1,4-diamine
CID 141333643
3-N-(2-propan-2-ylphenyl)benzene-1,3-diamine
CID 43132792
3,4-difluoro-N-(2-propan-2-ylphenyl)aniline
CID 82536586
2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
CID 81275979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide (CID 81279604) is 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide is Cc1cc(Nc2ccccc2C(C)C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is XWMSYRYRQSVOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-11(2)14-6-4-5-7-16(14)19-13-8-9-15(17(18)20)12(3)10-13/h4-11,19H,1-3H3,(H2,18,20).
What are the key properties of 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide?
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 81279604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).