2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide

C12H18N4S — CID 107546594

IUPAC2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC2CCCC2)n1
InChIInChI=1S/C12H18N4S/c1-8-6-10(11(13)17)16-12(15-8)14-7-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyCPQZYSVRAZHYQW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.02
Rot. Bonds4

About 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide

2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546594) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546594
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCC2CCCC2)n1
InChIInChI=1S/C12H18N4S/c1-8-6-10(11(13)17)16-12(15-8)14-7-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyCPQZYSVRAZHYQW-UHFFFAOYSA-N
XLogP2.02
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.02
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

6-methyl-2-[(2-methylcyclopropyl)methylamino]pyrimidine-4-carbothioamide
CID 107548041
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546417
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547653
2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547540
2-[2-[cyclopropyl(methyl)amino]ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547375
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide (CID 107546594) is 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NCC2CCCC2)n1.
What is the InChIKey of 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is CPQZYSVRAZHYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-6-10(11(13)17)16-12(15-8)14-7-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide?
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).