3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide

C17H23N3O3S — CID 17202643

IUPAC3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H23N3O3S/c1-11(2)15(21)20-17(24)19-13-6-3-5-12(9-13)16(22)18-10-14-7-4-8-23-14/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,18,22)(H2,19,20,21,24)
InChIKeyIRSVYIMAWAYXGE-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.06
Rot. Bonds5

About 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide

3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17202643) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17202643
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H23N3O3S/c1-11(2)15(21)20-17(24)19-13-6-3-5-12(9-13)16(22)18-10-14-7-4-8-23-14/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,18,22)(H2,19,20,21,24)
InChIKeyIRSVYIMAWAYXGE-UHFFFAOYSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202715
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
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-[[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
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide (CID 17202643) is 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide is CC(C)C(=O)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IRSVYIMAWAYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11(2)15(21)20-17(24)19-13-6-3-5-12(9-13)16(22)18-10-14-7-4-8-23-14/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,18,22)(H2,19,20,21,24).
What are the key properties of 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide?
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 349.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17202643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).