N-[(4-cyanophenyl)methyl]thiane-2-carboxamide

C14H16N2OS — CID 80593548

IUPACN-[(4-cyanophenyl)methyl]thiane-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2CCCCS2)cc1
InChIInChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)10-16-14(17)13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17)
InChIKeyMDKUQCVVQDVQDY-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.46
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]thiane-2-carboxamide

N-[(4-cyanophenyl)methyl]thiane-2-carboxamide (PubChem CID 80593548) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]thiane-2-carboxamide
PubChem CID80593548
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameN-[(4-cyanophenyl)methyl]thiane-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2CCCCS2)cc1
InChIInChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)10-16-14(17)13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17)
InChIKeyMDKUQCVVQDVQDY-UHFFFAOYSA-N
XLogP2.46
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
N-[(4-methoxyphenyl)methyl]thiane-2-carboxamide
CID 110851628
N-[(4-methylphenyl)methyl]thiolane-2-carboxamide
CID 110850879
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104916891
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
(3R)-N-[(4-cyanophenyl)methyl]piperidine-3-carboxamide
CID 81124360
N-(1H-pyrazol-4-ylmethyl)thiane-2-carboxamide
CID 80595279
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
N-[(4-cyanophenyl)methyl]-1-(3-methylbutyl)piperidine-2-carboxamide
CID 173154239
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]thiane-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]thiane-2-carboxamide (CID 80593548) is N-[(4-cyanophenyl)methyl]thiane-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]thiane-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]thiane-2-carboxamide is N#Cc1ccc(CNC(=O)C2CCCCS2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]thiane-2-carboxamide?
The InChIKey is MDKUQCVVQDVQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)10-16-14(17)13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17).
What are the key properties of N-[(4-cyanophenyl)methyl]thiane-2-carboxamide?
N-[(4-cyanophenyl)methyl]thiane-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]thiane-2-carboxamide is sourced from PubChem (CID 80593548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).