1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide

C13H20N2O2S — CID 115886715

IUPAC1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NC2CCS(=O)CC2)CCCCC1
InChIInChI=1S/C13H20N2O2S/c14-10-13(6-2-1-3-7-13)12(16)15-11-4-8-18(17)9-5-11/h11H,1-9H2,(H,15,16)
InChIKeyHOZSBGMWPATRQG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.49
Rot. Bonds2

About 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide

1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide (PubChem CID 115886715) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide
PubChem CID115886715
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NC2CCS(=O)CC2)CCCCC1
InChIInChI=1S/C13H20N2O2S/c14-10-13(6-2-1-3-7-13)12(16)15-11-4-8-18(17)9-5-11/h11H,1-9H2,(H,15,16)
InChIKeyHOZSBGMWPATRQG-UHFFFAOYSA-N
XLogP1.49
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-cyclooctylcyclopentane-1-carboxamide
CID 29240923
1-cyano-N-(4-methylcyclohexyl)cyclobutane-1-carboxamide
CID 78994982
1-cyano-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 115671011
1-cyano-N-(1-propylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 61476262
1-cyclohexyl-3-(1-oxothian-4-yl)urea
CID 116657894
1-cyano-N-(3-ethylcyclohexyl)cyclohexane-1-carboxamide
CID 64749228
1-cyano-N-(2-methyloxan-4-yl)cyclohexane-1-carboxamide
CID 113346655
1-cyano-N-(3-ethylcyclohexyl)cyclopentane-1-carboxamide
CID 64749617
1-cyclopropyl-3-(1-oxothian-4-yl)urea
CID 104594564
1-cyano-N-(2,2-dimethylcyclopropyl)cyclopentane-1-carboxamide
CID 55031136
1-cyano-N-(2-methylsulfanylcyclopentyl)cyclohexane-1-carboxamide
CID 114121545
1-cyano-N-(cyclohexylmethyl)cyclohexane-1-carboxamide
CID 61459262

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide (CID 115886715) is 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide is N#CC1(C(=O)NC2CCS(=O)CC2)CCCCC1.
What is the InChIKey of 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide?
The InChIKey is HOZSBGMWPATRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c14-10-13(6-2-1-3-7-13)12(16)15-11-4-8-18(17)9-5-11/h11H,1-9H2,(H,15,16).
What are the key properties of 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide?
1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide has a molecular weight of 268.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(1-oxothian-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115886715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).