5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

C18H14N4OS — CID 157250401

IUPAC5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccncc2)nc(SCc2cccc(C)c2)[nH]c1=O
InChIInChI=1S/C18H14N4OS/c1-12-4-3-5-13(10-12)11-24-18-21-15(14-6-8-20-9-7-14)16(19-2)17(23)22-18/h3-10H,11H2,1H3,(H,21,22,23)
InChIKeyIRBABGAAGHGVGR-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.98
Rot. Bonds4

About 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 157250401) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID157250401
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILES[C-]#[N+]c1c(-c2ccncc2)nc(SCc2cccc(C)c2)[nH]c1=O
InChIInChI=1S/C18H14N4OS/c1-12-4-3-5-13(10-12)11-24-18-21-15(14-6-8-20-9-7-14)16(19-2)17(23)22-18/h3-10H,11H2,1H3,(H,21,22,23)
InChIKeyIRBABGAAGHGVGR-UHFFFAOYSA-N
XLogP3.98
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
CID 72704442
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880414
2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135434152
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
(5R)-5-(2,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880456

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 157250401) is 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is [C-]#[N+]c1c(-c2ccncc2)nc(SCc2cccc(C)c2)[nH]c1=O.
What is the InChIKey of 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is IRBABGAAGHGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-12-4-3-5-13(10-12)11-24-18-21-15(14-6-8-20-9-7-14)16(19-2)17(23)22-18/h3-10H,11H2,1H3,(H,21,22,23).
What are the key properties of 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 334.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-[(3-methylphenyl)methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 157250401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).