1-phenyl-2-sulfanylidenepyrimidin-4-one

C10H8N2OS — CID 3354659

IUPAC1-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H8N2OS/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13,14)
InChIKeyHMXPTDAQUOGLOV-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.90
Rot. Bonds1

About 1-phenyl-2-sulfanylidenepyrimidin-4-one

1-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3354659) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3354659
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name1-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C10H8N2OS/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13,14)
InChIKeyHMXPTDAQUOGLOV-UHFFFAOYSA-N
XLogP1.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Allyl-3-phenyl-2-thiourea
CID 1549745
Phenylthiohydantoin
CID 700731
2-(Methylanilino)-4-pyrimidinol
CID 824717
1-Acetyl-3-phenyl-2-thiourea
CID 853886
1-phenyl-1H-imidazole-2-thiol
CID 2760384
6-anilino-3-methyl-1H-pyrimidine-2,4-dione
CID 777246
3-methyl-6-(methylamino)-1-phenylpyrimidine-2,4(1H,3H)-dione
CID 3549761
N,N-diallyl-N'-phenylthiourea
CID 853783
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
6-(methylanilino)-2,4(1H,3H)-pyrimidinedione
CID 309819
6-Amino-2-thioxo-1-(m-tolyl)-2,3-dihydropyrimidin-4(1H)-one
CID 832308
2,4(1H,3H)-Pyrimidinedione, 3-methyl-6-(methylphenylamino)-
CID 181503

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-phenyl-2-sulfanylidenepyrimidin-4-one (CID 3354659) is 1-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-phenyl-2-sulfanylidenepyrimidin-4-one is O=c1ccn(-c2ccccc2)c(=S)[nH]1.
What is the InChIKey of 1-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HMXPTDAQUOGLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13,14).
What are the key properties of 1-phenyl-2-sulfanylidenepyrimidin-4-one?
1-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 204.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3354659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).