4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C17H20ClN3OS — CID 118720159

IUPAC4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2cccc(Cl)c2)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-5-9-23-16-14(11-19)15(20-17(22)21-16)12-7-6-8-13(18)10-12/h6-8,10,15H,2-5,9H2,1H3,(H2,20,21,22)
InChIKeyFSJFOKKEBVWIJJ-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.74
Rot. Bonds7

About 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 118720159) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID118720159
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2cccc(Cl)c2)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-5-9-23-16-14(11-19)15(20-17(22)21-16)12-7-6-8-13(18)10-12/h6-8,10,15H,2-5,9H2,1H3,(H2,20,21,22)
InChIKeyFSJFOKKEBVWIJJ-UHFFFAOYSA-N
XLogP4.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720161
4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720162
4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720163
3-[1-(3-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72018006
1-[(3-Chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
CID 55589994
N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide
CID 60580693
1-[1-(3-Chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea
CID 170581146
(2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
CID 170718417
2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide
CID 170718513
2-(3-chloro-4-cyanophenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
CID 170718573
2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
CID 170718612
2-(3-chlorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
CID 170718764

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 118720159) is 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCCCCCSC1=C(C#N)C(c2cccc(Cl)c2)NC(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is FSJFOKKEBVWIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-2-3-4-5-9-23-16-14(11-19)15(20-17(22)21-16)12-7-6-8-13(18)10-12/h6-8,10,15H,2-5,9H2,1H3,(H2,20,21,22).
What are the key properties of 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 349.89 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 118720159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).