2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile

C15H15N3S2 — CID 11573022

IUPAC2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile
SMILESCc1cc(C)cc(Cn2c(SCC#N)nccc2=S)c1
InChIInChI=1S/C15H15N3S2/c1-11-7-12(2)9-13(8-11)10-18-14(19)3-5-17-15(18)20-6-4-16/h3,5,7-9H,6,10H2,1-2H3
InChIKeyNZOMLKOCHIOJDM-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile

2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 11573022) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile
PubChem CID11573022
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile
SMILESCc1cc(C)cc(Cn2c(SCC#N)nccc2=S)c1
InChIInChI=1S/C15H15N3S2/c1-11-7-12(2)9-13(8-11)10-18-14(19)3-5-17-15(18)20-6-4-16/h3,5,7-9H,6,10H2,1-2H3
InChIKeyNZOMLKOCHIOJDM-UHFFFAOYSA-N
XLogP3.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile (CID 11573022) is 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile is Cc1cc(C)cc(Cn2c(SCC#N)nccc2=S)c1.
What is the InChIKey of 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is NZOMLKOCHIOJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-11-7-12(2)9-13(8-11)10-18-14(19)3-5-17-15(18)20-6-4-16/h3,5,7-9H,6,10H2,1-2H3.
What are the key properties of 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile?
2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 301.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethylphenyl)methyl]-6-sulfanylidenepyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 11573022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).