3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C20H21N3O3S — CID 42427579

IUPAC3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O3S/c24-18(21-13-17-10-5-11-26-17)15-8-4-9-16(12-15)22-20(27)23-19(25)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,24)(H2,22,23,25,27)/t17-/m0/s1
InChIKeyNMTQQFCKGVSXJE-KRWDZBQOSA-N
MW383.47 g/mol
LogP2.72
Rot. Bonds5

About 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 42427579) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID42427579
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O3S/c24-18(21-13-17-10-5-11-26-17)15-8-4-9-16(12-15)22-20(27)23-19(25)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,24)(H2,22,23,25,27)/t17-/m0/s1
InChIKeyNMTQQFCKGVSXJE-KRWDZBQOSA-N
XLogP2.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.72
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-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
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-[[(2S)-oxolan-2-yl]methyl]-3-[(4-phenylbenzoyl)amino]benzamide
CID 42579530
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006

Frequently Asked Questions

What is the IUPAC name of 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 42427579) is 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1cccc(NC(=S)NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is NMTQQFCKGVSXJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-18(21-13-17-10-5-11-26-17)15-8-4-9-16(12-15)22-20(27)23-19(25)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,24)(H2,22,23,25,27)/t17-/m0/s1.
What are the key properties of 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 42427579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).