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

C14H22N2S2 — CID 106477844

IUPAC2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCC2)nc(=S)c1C(C)C
InChIInChI=1S/C14H22N2S2/c1-9(2)13-10(3)15-12(16-14(13)17)8-18-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyBIADXYWPRHXNNW-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.75
Rot. Bonds4

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

2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477844) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477844
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC2CCCC2)nc(=S)c1C(C)C
InChIInChI=1S/C14H22N2S2/c1-9(2)13-10(3)15-12(16-14(13)17)8-18-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyBIADXYWPRHXNNW-UHFFFAOYSA-N
XLogP4.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.75
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)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477844) is 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC2CCCC2)nc(=S)c1C(C)C.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BIADXYWPRHXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-9(2)13-10(3)15-12(16-14(13)17)8-18-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 282.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).