2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione

C17H20N2S2 — CID 106482238

IUPAC2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2)[nH]c(CSC2CCCC2)nc1=S
InChIInChI=1S/C17H20N2S2/c1-12-16(13-7-3-2-4-8-13)18-15(19-17(12)20)11-21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyCEKMFPPNYXNHSM-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.29
Rot. Bonds4

About 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione

2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106482238) has the molecular formula C17H20N2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106482238
Molecular FormulaC17H20N2S2
Molecular Weight316.49 g/mol
Exact Mass316.11
IUPAC Name2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2)[nH]c(CSC2CCCC2)nc1=S
InChIInChI=1S/C17H20N2S2/c1-12-16(13-7-3-2-4-8-13)18-15(19-17(12)20)11-21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyCEKMFPPNYXNHSM-UHFFFAOYSA-N
XLogP5.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione (CID 106482238) is 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2)[nH]c(CSC2CCCC2)nc1=S.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is CEKMFPPNYXNHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-12-16(13-7-3-2-4-8-13)18-15(19-17(12)20)11-21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 316.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).