N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide

C16H19FN2OS — CID 16504464

IUPACN-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H19FN2OS/c1-12(21-14-7-5-13(17)6-8-14)15(20)19-16(11-18)9-3-2-4-10-16/h5-8,12H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyKZICAJJCSDFKQP-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.65
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide

N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 16504464) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide
PubChem CID16504464
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC NameN-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H19FN2OS/c1-12(21-14-7-5-13(17)6-8-14)15(20)19-16(11-18)9-3-2-4-10-16/h5-8,12H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyKZICAJJCSDFKQP-UHFFFAOYSA-N
XLogP3.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide (CID 16504464) is N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide is CC(Sc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is KZICAJJCSDFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-12(21-14-7-5-13(17)6-8-14)15(20)19-16(11-18)9-3-2-4-10-16/h5-8,12H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide?
N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 306.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 16504464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).