4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile

C14H18N2S — CID 115150003

IUPAC4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile
SMILESCSc1ccc(NC2CCC(C#N)CC2)cc1
InChIInChI=1S/C14H18N2S/c1-17-14-8-6-13(7-9-14)16-12-4-2-11(10-15)3-5-12/h6-9,11-12,16H,2-5H2,1H3
InChIKeyUUVUNEQLYZTTDZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.90
Rot. Bonds3

About 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile

4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile (PubChem CID 115150003) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile
PubChem CID115150003
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile
SMILESCSc1ccc(NC2CCC(C#N)CC2)cc1
InChIInChI=1S/C14H18N2S/c1-17-14-8-6-13(7-9-14)16-12-4-2-11(10-15)3-5-12/h6-9,11-12,16H,2-5H2,1H3
InChIKeyUUVUNEQLYZTTDZ-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile (CID 115150003) is 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile is CSc1ccc(NC2CCC(C#N)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile?
The InChIKey is UUVUNEQLYZTTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-17-14-8-6-13(7-9-14)16-12-4-2-11(10-15)3-5-12/h6-9,11-12,16H,2-5H2,1H3.
What are the key properties of 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile?
4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).