2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione

C13H13ClN2S — CID 94076991

IUPAC2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C13H13ClN2S/c1-2-4-11-8-12(17)16-13(15-11)9-5-3-6-10(14)7-9/h3,5-8H,2,4H2,1H3,(H,15,16,17)
InChIKeyZDENOIJKWMFLOX-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.41
Rot. Bonds3

About 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione

2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 94076991) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID94076991
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C13H13ClN2S/c1-2-4-11-8-12(17)16-13(15-11)9-5-3-6-10(14)7-9/h3,5-8H,2,4H2,1H3,(H,15,16,17)
InChIKeyZDENOIJKWMFLOX-UHFFFAOYSA-N
XLogP4.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
2-(furan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475077
2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475206
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058
2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione
CID 106475233
6-propyl-2-(1H-1,2,4-triazol-5-yl)-1H-pyrimidine-4-thione
CID 106475187
2-[2-(3-chlorophenyl)-1H-imidazol-5-yl]ethanamine
CID 14827778
4,6-dichloro-5-(3-chlorophenyl)-2-propylpyrimidine
CID 79441111
2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475153

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione (CID 94076991) is 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ZDENOIJKWMFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-2-4-11-8-12(17)16-13(15-11)9-5-3-6-10(14)7-9/h3,5-8H,2,4H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione?
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 264.78 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94076991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).