2-phenylsulfanylpyrimidine-5-carbonitrile

C11H7N3S — CID 1478410

IUPAC2-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Sc2ccccc2)nc1
InChIInChI=1S/C11H7N3S/c12-6-9-7-13-11(14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H
InChIKeyMMFNMSGGDPXDAX-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.50
Rot. Bonds2

About 2-phenylsulfanylpyrimidine-5-carbonitrile

2-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 1478410) has the molecular formula C11H7N3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID1478410
Molecular FormulaC11H7N3S
Molecular Weight213.26 g/mol
Exact Mass213.04
IUPAC Name2-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Sc2ccccc2)nc1
InChIInChI=1S/C11H7N3S/c12-6-9-7-13-11(14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H
InChIKeyMMFNMSGGDPXDAX-UHFFFAOYSA-N
XLogP2.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-phenylsulfanylpyrimidine-5-carbonitrile (CID 1478410) is 2-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-phenylsulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(Sc2ccccc2)nc1.
What is the InChIKey of 2-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is MMFNMSGGDPXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S/c12-6-9-7-13-11(14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H.
What are the key properties of 2-phenylsulfanylpyrimidine-5-carbonitrile?
2-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1478410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).