N-[(4-methylphenyl)methyl]thiolane-2-carboxamide

C13H17NOS — CID 110850879

IUPACN-[(4-methylphenyl)methyl]thiolane-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCS2)cc1
InChIInChI=1S/C13H17NOS/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyOXCQRJODVINFDE-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.51
Rot. Bonds3

About N-[(4-methylphenyl)methyl]thiolane-2-carboxamide

N-[(4-methylphenyl)methyl]thiolane-2-carboxamide (PubChem CID 110850879) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]thiolane-2-carboxamide
PubChem CID110850879
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameN-[(4-methylphenyl)methyl]thiolane-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCS2)cc1
InChIInChI=1S/C13H17NOS/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyOXCQRJODVINFDE-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
N-[(4-cyanophenyl)methyl]thiane-2-carboxamide
CID 80593548
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
N-[2-(4-methoxyphenyl)ethyl]thiolane-2-carboxamide
CID 71926113
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917
N-(2,4-dimethylphenyl)thiolane-2-carboxamide
CID 110857194
N-(1H-pyrazol-4-ylmethyl)thiane-2-carboxamide
CID 80595279
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
(1'S,5'R)-N-[(4-methylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 9141902
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]thiolane-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]thiolane-2-carboxamide (CID 110850879) is N-[(4-methylphenyl)methyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]thiolane-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]thiolane-2-carboxamide is Cc1ccc(CNC(=O)C2CCCS2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]thiolane-2-carboxamide?
The InChIKey is OXCQRJODVINFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of N-[(4-methylphenyl)methyl]thiolane-2-carboxamide?
N-[(4-methylphenyl)methyl]thiolane-2-carboxamide has a molecular weight of 235.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]thiolane-2-carboxamide is sourced from PubChem (CID 110850879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).