4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide

C15H23ClN4S — CID 91511609

IUPAC4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide
SMILESCCC1CCC(C)(Nc2nc(C)nc(Cl)c2C(N)=S)C1C
InChIInChI=1S/C15H23ClN4S/c1-5-10-6-7-15(4,8(10)2)20-14-11(13(17)21)12(16)18-9(3)19-14/h8,10H,5-7H2,1-4H3,(H2,17,21)(H,18,19,20)
InChIKeyGXLYDZHLMMQAID-UHFFFAOYSA-N
MW326.90 g/mol
LogP3.70
Rot. Bonds4

About 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide

4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide (PubChem CID 91511609) has the molecular formula C15H23ClN4S and a molecular weight of 326.90 g/mol. Its IUPAC name is 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide
PubChem CID91511609
Molecular FormulaC15H23ClN4S
Molecular Weight326.90 g/mol
Exact Mass326.13
IUPAC Name4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide
SMILESCCC1CCC(C)(Nc2nc(C)nc(Cl)c2C(N)=S)C1C
InChIInChI=1S/C15H23ClN4S/c1-5-10-6-7-15(4,8(10)2)20-14-11(13(17)21)12(16)18-9(3)19-14/h8,10H,5-7H2,1-4H3,(H2,17,21)(H,18,19,20)
InChIKeyGXLYDZHLMMQAID-UHFFFAOYSA-N
XLogP3.70
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.90
LogP ≤ 53.70
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 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide?
The IUPAC name of 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide (CID 91511609) is 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide is CCC1CCC(C)(Nc2nc(C)nc(Cl)c2C(N)=S)C1C.
What is the InChIKey of 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide?
The InChIKey is GXLYDZHLMMQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4S/c1-5-10-6-7-15(4,8(10)2)20-14-11(13(17)21)12(16)18-9(3)19-14/h8,10H,5-7H2,1-4H3,(H2,17,21)(H,18,19,20).
What are the key properties of 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide?
4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide has a molecular weight of 326.90 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3-ethyl-1,2-dimethylcyclopentyl)amino]-2-methylpyrimidine-5-carbothioamide is sourced from PubChem (CID 91511609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).