[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C17H13ClN2OS — CID 101468221

IUPAC[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESO=C(C1=CNC(=S)NC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H13ClN2OS/c18-13-8-6-11(7-9-13)15-14(10-19-17(22)20-15)16(21)12-4-2-1-3-5-12/h1-10,15H,(H2,19,20,22)
InChIKeyKVDQFAHIEIACDG-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.63
Rot. Bonds3

About [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 101468221) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID101468221
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESO=C(C1=CNC(=S)NC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H13ClN2OS/c18-13-8-6-11(7-9-13)15-14(10-19-17(22)20-15)16(21)12-4-2-1-3-5-12/h1-10,15H,(H2,19,20,22)
InChIKeyKVDQFAHIEIACDG-UHFFFAOYSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 42643076
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
4-(4-chlorophenyl)-5-(4-imidazol-1-ylbenzoyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 140893687
[4-(4-chlorophenyl)-2-methylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-imidazol-1-ylphenyl)methanone
CID 159930476
[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 25425963
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
[(2R,3R)-2-(4-chlorophenyl)oxolan-3-yl]-phenylmethanone
CID 10266040
[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-phenylmethanone
CID 27327097
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 101468221) is [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is O=C(C1=CNC(=S)NC1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is KVDQFAHIEIACDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-13-8-6-11(7-9-13)15-14(10-19-17(22)20-15)16(21)12-4-2-1-3-5-12/h1-10,15H,(H2,19,20,22).
What are the key properties of [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 328.82 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 101468221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).