4-cyano-N-(thian-2-ylmethyl)benzamide

C14H16N2OS — CID 80599895

IUPAC4-cyano-N-(thian-2-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCS2)cc1
InChIInChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)14(17)16-10-13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17)
InChIKeyLHLBPNZPQCZDKR-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.57
Rot. Bonds3

About 4-cyano-N-(thian-2-ylmethyl)benzamide

4-cyano-N-(thian-2-ylmethyl)benzamide (PubChem CID 80599895) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-cyano-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(thian-2-ylmethyl)benzamide
PubChem CID80599895
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-cyano-N-(thian-2-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCS2)cc1
InChIInChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)14(17)16-10-13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17)
InChIKeyLHLBPNZPQCZDKR-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
CID 114306941
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
CID 114317040
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
N-[(2-chlorocyclopentyl)methyl]-4-cyanobenzamide
CID 114303029
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117
5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
CID 80612844
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
3,5-difluoro-4-(methylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612937
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
5-(3-aminoprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 80612685

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 4-cyano-N-(thian-2-ylmethyl)benzamide (CID 80599895) is 4-cyano-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 4-cyano-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 4-cyano-N-(thian-2-ylmethyl)benzamide is N#Cc1ccc(C(=O)NCC2CCCCS2)cc1.
What is the InChIKey of 4-cyano-N-(thian-2-ylmethyl)benzamide?
The InChIKey is LHLBPNZPQCZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-9-11-4-6-12(7-5-11)14(17)16-10-13-3-1-2-8-18-13/h4-7,13H,1-3,8,10H2,(H,16,17).
What are the key properties of 4-cyano-N-(thian-2-ylmethyl)benzamide?
4-cyano-N-(thian-2-ylmethyl)benzamide has a molecular weight of 260.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 80599895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).