4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C18H23N3S — CID 2806828

IUPAC4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3S/c19-13-15-7-9-16(10-8-15)14-22-18-20-11-4-12-21(18)17-5-2-1-3-6-17/h7-10,17H,1-6,11-12,14H2
InChIKeyXMPYQNDAKQKLKS-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.19
Rot. Bonds3

About 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 2806828) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID2806828
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3S/c19-13-15-7-9-16(10-8-15)14-22-18-20-11-4-12-21(18)17-5-2-1-3-6-17/h7-10,17H,1-6,11-12,14H2
InChIKeyXMPYQNDAKQKLKS-UHFFFAOYSA-N
XLogP4.19
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 2806828) is 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1.
What is the InChIKey of 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XMPYQNDAKQKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c19-13-15-7-9-16(10-8-15)14-22-18-20-11-4-12-21(18)17-5-2-1-3-6-17/h7-10,17H,1-6,11-12,14H2.
What are the key properties of 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 313.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2806828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).