3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C21H23N3O3S — CID 17202627

IUPAC3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-9-15(10-8-14)20(26)24-21(28)23-17-5-2-4-16(12-17)19(25)22-13-18-6-3-11-27-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyOJSLGYMJZPDUPW-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.03
Rot. Bonds5

About 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17202627) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17202627
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-9-15(10-8-14)20(26)24-21(28)23-17-5-2-4-16(12-17)19(25)22-13-18-6-3-11-27-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyOJSLGYMJZPDUPW-UHFFFAOYSA-N
XLogP3.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide 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

3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
N-[[(2S)-oxolan-2-yl]methyl]-3-[(4-phenylbenzoyl)amino]benzamide
CID 42579530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 17202627) is 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is OJSLGYMJZPDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-7-9-15(10-8-14)20(26)24-21(28)23-17-5-2-4-16(12-17)19(25)22-13-18-6-3-11-27-18/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 397.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17202627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).