3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide

C19H22N2OS — CID 918770

IUPAC3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H22N2OS/c1-12(2)15-5-7-17(8-6-15)20-19(23)21-18(22)16-10-13(3)9-14(4)11-16/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyMBXNNXHSINQHCL-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.55
Rot. Bonds3

About 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide

3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 918770) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID918770
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H22N2OS/c1-12(2)15-5-7-17(8-6-15)20-19(23)21-18(22)16-10-13(3)9-14(4)11-16/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyMBXNNXHSINQHCL-UHFFFAOYSA-N
XLogP4.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.55
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

N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide (CID 918770) is 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is MBXNNXHSINQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-12(2)15-5-7-17(8-6-15)20-19(23)21-18(22)16-10-13(3)9-14(4)11-16/h5-12H,1-4H3,(H2,20,21,22,23).
What are the key properties of 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide?
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 326.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 918770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).