3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C15H20ClN3S — CID 79636334

IUPAC3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C15H20ClN3S/c1-11(2)19-15(10-17)7-3-4-13(8-15)20-14-6-5-12(16)9-18-14/h5-6,9,11,13,19H,3-4,7-8H2,1-2H3
InChIKeyUJXHIFNAXLCNLC-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.03
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79636334) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79636334
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C15H20ClN3S/c1-11(2)19-15(10-17)7-3-4-13(8-15)20-14-6-5-12(16)9-18-14/h5-6,9,11,13,19H,3-4,7-8H2,1-2H3
InChIKeyUJXHIFNAXLCNLC-UHFFFAOYSA-N
XLogP4.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79636334) is 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(Sc2ccc(Cl)cn2)C1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is UJXHIFNAXLCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-11(2)19-15(10-17)7-3-4-13(8-15)20-14-6-5-12(16)9-18-14/h5-6,9,11,13,19H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 309.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).