2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile

C21H19N3OS — CID 10473761

IUPAC2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H19N3OS/c1-2-5-19-18(20(25)24-21(26)23-19)12-14-8-10-15(11-9-14)17-7-4-3-6-16(17)13-22/h3-4,6-11H,2,5,12H2,1H3,(H2,23,24,25,26)
InChIKeyMOFXNLCHDNERGO-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile

2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 10473761) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID10473761
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H19N3OS/c1-2-5-19-18(20(25)24-21(26)23-19)12-14-8-10-15(11-9-14)17-7-4-3-6-16(17)13-22/h3-4,6-11H,2,5,12H2,1H3,(H2,23,24,25,26)
InChIKeyMOFXNLCHDNERGO-UHFFFAOYSA-N
XLogP4.51
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 10473761) is 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is MOFXNLCHDNERGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-2-5-19-18(20(25)24-21(26)23-19)12-14-8-10-15(11-9-14)17-7-4-3-6-16(17)13-22/h3-4,6-11H,2,5,12H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 361.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-oxo-6-propyl-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 10473761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).