6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C16H16N4S — CID 45028811

IUPAC6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C16H16N4S/c17-11-13-14(12-7-3-1-4-8-12)18-16(21)19-15(13)20-9-5-2-6-10-20/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,21)
InChIKeyMNLBQXRHEKOUCM-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.67
Rot. Bonds2

About 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 45028811) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID45028811
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C16H16N4S/c17-11-13-14(12-7-3-1-4-8-12)18-16(21)19-15(13)20-9-5-2-6-10-20/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,21)
InChIKeyMNLBQXRHEKOUCM-UHFFFAOYSA-N
XLogP3.67
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 45028811) is 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is MNLBQXRHEKOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-11-13-14(12-7-3-1-4-8-12)18-16(21)19-15(13)20-9-5-2-6-10-20/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,21).
What are the key properties of 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-piperidin-1-yl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 45028811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).