N-[(2-methylphenyl)methyl]thiolane-3-carboxamide

C13H17NOS — CID 110850669

IUPACN-[(2-methylphenyl)methyl]thiolane-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCSC1
InChIInChI=1S/C13H17NOS/c1-10-4-2-3-5-11(10)8-14-13(15)12-6-7-16-9-12/h2-5,12H,6-9H2,1H3,(H,14,15)
InChIKeyVJUUXQUCRLVGCO-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.36
Rot. Bonds3

About N-[(2-methylphenyl)methyl]thiolane-3-carboxamide

N-[(2-methylphenyl)methyl]thiolane-3-carboxamide (PubChem CID 110850669) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]thiolane-3-carboxamide
PubChem CID110850669
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameN-[(2-methylphenyl)methyl]thiolane-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCSC1
InChIInChI=1S/C13H17NOS/c1-10-4-2-3-5-11(10)8-14-13(15)12-6-7-16-9-12/h2-5,12H,6-9H2,1H3,(H,14,15)
InChIKeyVJUUXQUCRLVGCO-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]thiane-4-carboxamide
CID 110851376
4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
N-[(2-methylphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 42916560
4-N-[(2-methylphenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148008
1-(cyclopropanecarbonyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 39730995
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
4-N-methyl-1-N-[(2-methylphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148018
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
N-[2-(aminomethyl)phenyl]thiolane-3-carboxamide
CID 64884692
(4R)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 67308394
N-[(2-methylphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53102218
N-[(2-methylphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53107339

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]thiolane-3-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]thiolane-3-carboxamide (CID 110850669) is N-[(2-methylphenyl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]thiolane-3-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]thiolane-3-carboxamide is Cc1ccccc1CNC(=O)C1CCSC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]thiolane-3-carboxamide?
The InChIKey is VJUUXQUCRLVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10-4-2-3-5-11(10)8-14-13(15)12-6-7-16-9-12/h2-5,12H,6-9H2,1H3,(H,14,15).
What are the key properties of N-[(2-methylphenyl)methyl]thiolane-3-carboxamide?
N-[(2-methylphenyl)methyl]thiolane-3-carboxamide has a molecular weight of 235.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 110850669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).