4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile

C14H13N3OS — CID 45103568

IUPAC4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3OS/c1-8-12(9(2)18)13(17-14(19)16-8)11-5-3-10(7-15)4-6-11/h3-6,13H,1-2H3,(H2,16,17,19)
InChIKeyACCRYTCDECHZCM-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.94
Rot. Bonds2

About 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile

4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile (PubChem CID 45103568) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
PubChem CID45103568
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
SMILESCC(=O)C1=C(C)NC(=S)NC1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3OS/c1-8-12(9(2)18)13(17-14(19)16-8)11-5-3-10(7-15)4-6-11/h3-6,13H,1-2H3,(H2,16,17,19)
InChIKeyACCRYTCDECHZCM-UHFFFAOYSA-N
XLogP1.94
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
1-[4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3389636
1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 45066470
2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 110529538
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
methyl (4S)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446143
methyl (4R)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446146
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The IUPAC name of 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile (CID 45103568) is 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile is CC(=O)C1=C(C)NC(=S)NC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
The InChIKey is ACCRYTCDECHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8-12(9(2)18)13(17-14(19)16-8)11-5-3-10(7-15)4-6-11/h3-6,13H,1-2H3,(H2,16,17,19).
What are the key properties of 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile?
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile has a molecular weight of 271.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 45103568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).