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

C14H15ClN2S2 — CID 106475206

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C14H15ClN2S2/c1-2-4-11-8-14(18)17-13(16-11)9-19-12-6-3-5-10(15)7-12/h3,5-8H,2,4,9H2,1H3,(H,16,17,18)
InChIKeyFXWBCYCGDHSMAR-UHFFFAOYSA-N
MW310.88 g/mol
LogP5.04
Rot. Bonds5

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

2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475206) has the molecular formula C14H15ClN2S2 and a molecular weight of 310.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475206
Molecular FormulaC14H15ClN2S2
Molecular Weight310.88 g/mol
Exact Mass310.04
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1
InChIInChI=1S/C14H15ClN2S2/c1-2-4-11-8-14(18)17-13(16-11)9-19-12-6-3-5-10(15)7-12/h3,5-8H,2,4,9H2,1H3,(H,16,17,18)
InChIKeyFXWBCYCGDHSMAR-UHFFFAOYSA-N
XLogP5.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.88
LogP ≤ 55.04
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

2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475713
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076991
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481391
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475153
2-[(3-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
[2-[(3-chlorophenyl)sulfanylmethyl]-6-propylpyrimidin-4-yl]hydrazine
CID 66146870
2-[(2-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475189
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475206) is 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CSc2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is FXWBCYCGDHSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S2/c1-2-4-11-8-14(18)17-13(16-11)9-19-12-6-3-5-10(15)7-12/h3,5-8H,2,4,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione?
2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 310.88 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).