2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide

C13H20N4S — CID 107547540

IUPAC2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC(C)C2CCCC2)n1
InChIInChI=1S/C13H20N4S/c1-8-7-11(12(14)18)17-13(15-8)16-9(2)10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyXQPJLNWSSGWKHR-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.41
Rot. Bonds4

About 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide

2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547540) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547540
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC(C)C2CCCC2)n1
InChIInChI=1S/C13H20N4S/c1-8-7-11(12(14)18)17-13(15-8)16-9(2)10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyXQPJLNWSSGWKHR-UHFFFAOYSA-N
XLogP2.41
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547653
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546937
2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547215
N-cyclopentyl-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319258
1-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)ethane-1,2-diamine
CID 106738262
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
4,6-dimethyl-N-(1-piperidin-3-ylethyl)pyrimidin-2-amine
CID 62044870
6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide
CID 107547944
6-methyl-2-[(1-methylcyclopropyl)amino]pyrimidine-4-carbothioamide
CID 107548077

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide (CID 107547540) is 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NC(C)C2CCCC2)n1.
What is the InChIKey of 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is XQPJLNWSSGWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-8-7-11(12(14)18)17-13(15-8)16-9(2)10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide?
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).