2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide

C12H18N4S — CID 107547610

IUPAC2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
SMILESCC1CCC(Nc2nccc(C(N)=S)n2)C1C
InChIInChI=1S/C12H18N4S/c1-7-3-4-9(8(7)2)15-12-14-6-5-10(16-12)11(13)17/h5-9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyGZXZZUTZZMCQCI-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide

2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547610) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
PubChem CID107547610
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
SMILESCC1CCC(Nc2nccc(C(N)=S)n2)C1C
InChIInChI=1S/C12H18N4S/c1-7-3-4-9(8(7)2)15-12-14-6-5-10(16-12)11(13)17/h5-9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyGZXZZUTZZMCQCI-UHFFFAOYSA-N
XLogP1.96
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.96
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

N-(2,3-dimethylcyclopentyl)-4-methoxypyrimidin-2-amine
CID 112637950
N-(2,3-dimethylcyclopentyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64923601
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-4-carbothioamide
CID 107547660
2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid
CID 107554016
N-(2,3-dimethylcyclohexyl)pyrimidin-2-amine
CID 43080219
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
CID 81277919
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide (CID 107547610) is 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide is CC1CCC(Nc2nccc(C(N)=S)n2)C1C.
What is the InChIKey of 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is GZXZZUTZZMCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-7-3-4-9(8(7)2)15-12-14-6-5-10(16-12)11(13)17/h5-9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide?
2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).