3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide

C17H19N3OS — CID 53365173

IUPAC3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
SMILESCC(C)c1cccc(NC(=S)Nc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C17H19N3OS/c1-11(2)12-5-3-7-14(9-12)19-17(22)20-15-8-4-6-13(10-15)16(18)21/h3-11H,1-2H3,(H2,18,21)(H2,19,20,22)
InChIKeyNVJZZDZLDVBFBF-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.72
Rot. Bonds4

About 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide

3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide (PubChem CID 53365173) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
PubChem CID53365173
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
SMILESCC(C)c1cccc(NC(=S)Nc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C17H19N3OS/c1-11(2)12-5-3-7-14(9-12)19-17(22)20-15-8-4-6-13(10-15)16(18)21/h3-11H,1-2H3,(H2,18,21)(H2,19,20,22)
InChIKeyNVJZZDZLDVBFBF-UHFFFAOYSA-N
XLogP3.72
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
3-[(N'-propan-2-ylcarbamimidoyl)amino]benzamide
CID 107811857
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488693
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
3-(2-aminopropanoylamino)benzamide
CID 61258270
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide?
The IUPAC name of 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide (CID 53365173) is 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide?
The canonical SMILES for 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide is CC(C)c1cccc(NC(=S)Nc2cccc(C(N)=O)c2)c1.
What is the InChIKey of 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide?
The InChIKey is NVJZZDZLDVBFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11(2)12-5-3-7-14(9-12)19-17(22)20-15-8-4-6-13(10-15)16(18)21/h3-11H,1-2H3,(H2,18,21)(H2,19,20,22).
What are the key properties of 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide?
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide has a molecular weight of 313.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 53365173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).