N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide

C21H23N3O3S — CID 4935553

IUPACN-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H23N3O3S/c25-19(13-15-7-2-1-3-8-15)24-21(28)23-18-11-5-4-10-17(18)20(26)22-14-16-9-6-12-27-16/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,22,26)(H2,23,24,25,28)
InChIKeyCVLWZGONNUVCNS-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.65
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide

N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide (PubChem CID 4935553) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
PubChem CID4935553
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H23N3O3S/c25-19(13-15-7-2-1-3-8-15)24-21(28)23-18-11-5-4-10-17(18)20(26)22-14-16-9-6-12-27-16/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,22,26)(H2,23,24,25,28)
InChIKeyCVLWZGONNUVCNS-UHFFFAOYSA-N
XLogP2.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.65
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

2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
2-(3,3-diphenylpropanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41168092
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-anilino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 29238764
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide (CID 4935553) is N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide is O=C(Cc1ccccc1)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide?
The InChIKey is CVLWZGONNUVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(13-15-7-2-1-3-8-15)24-21(28)23-18-11-5-4-10-17(18)20(26)22-14-16-9-6-12-27-16/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide?
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide has a molecular weight of 397.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4935553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).