4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C15H19N3O3S — CID 42427582

IUPAC4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC(=O)NC(=S)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(19)17-15(22)18-12-6-4-11(5-7-12)14(20)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,16,20)(H2,17,18,19,22)/t13-/m1/s1
InChIKeyAVXYBFUZXINITJ-CYBMUJFWSA-N
MW321.40 g/mol
LogP1.43
Rot. Bonds4

About 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 42427582) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID42427582
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC(=O)NC(=S)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(19)17-15(22)18-12-6-4-11(5-7-12)14(20)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,16,20)(H2,17,18,19,22)/t13-/m1/s1
InChIKeyAVXYBFUZXINITJ-CYBMUJFWSA-N
XLogP1.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.43
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

methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17205947
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 7484812
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
4-(2,2-dimethylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 3540035
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
3-bromo-4-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206023

Frequently Asked Questions

What is the IUPAC name of 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 42427582) is 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CC(=O)NC(=S)Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is AVXYBFUZXINITJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10(19)17-15(22)18-12-6-4-11(5-7-12)14(20)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-9H2,1H3,(H,16,20)(H2,17,18,19,22)/t13-/m1/s1.
What are the key properties of 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 321.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 42427582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).