4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C17H24N2O2S — CID 2947452

IUPAC4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)13-8-6-12(7-9-13)15(20)19-16(22)18-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyQQVGYWIEVRESSY-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.77
Rot. Bonds3

About 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 2947452) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID2947452
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)13-8-6-12(7-9-13)15(20)19-16(22)18-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyQQVGYWIEVRESSY-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)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

4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
CID 8714560
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
4-[(4-tert-butylphenoxy)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 6914711
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4676675
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4956054
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 2947452) is 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is QQVGYWIEVRESSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17(2,3)13-8-6-12(7-9-13)15(20)19-16(22)18-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 320.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2947452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).