2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide

C12H18N4S — CID 107548274

IUPAC2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
SMILESCC1CCCC1CNc1nccc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-8-3-2-4-9(8)7-15-12-14-6-5-10(16-12)11(13)17/h5-6,8-9H,2-4,7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyNMKDPHHNPICWDC-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.96
Rot. Bonds4

About 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide

2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide (PubChem CID 107548274) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
PubChem CID107548274
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
SMILESCC1CCCC1CNc1nccc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-8-3-2-4-9(8)7-15-12-14-6-5-10(16-12)11(13)17/h5-6,8-9H,2-4,7H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyNMKDPHHNPICWDC-UHFFFAOYSA-N
XLogP1.96
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 ≤ 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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide (CID 107548274) is 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide is CC1CCCC1CNc1nccc(C(N)=S)n1.
What is the InChIKey of 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide?
The InChIKey is NMKDPHHNPICWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-3-2-4-9(8)7-15-12-14-6-5-10(16-12)11(13)17/h5-6,8-9H,2-4,7H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide?
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).