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

C13H20N4S — CID 107547443

IUPAC2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
SMILESCC1CCC(CNc2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C13H20N4S/c1-9-2-4-10(5-3-9)8-16-13-15-7-6-11(17-13)12(14)18/h6-7,9-10H,2-5,8H2,1H3,(H2,14,18)(H,15,16,17)
InChIKeyWCLQBPFMRRZKEN-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.35
Rot. Bonds4

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

2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide (PubChem CID 107547443) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
PubChem CID107547443
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
SMILESCC1CCC(CNc2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C13H20N4S/c1-9-2-4-10(5-3-9)8-16-13-15-7-6-11(17-13)12(14)18/h6-7,9-10H,2-5,8H2,1H3,(H2,14,18)(H,15,16,17)
InChIKeyWCLQBPFMRRZKEN-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-[(3-methylcyclopentyl)methylamino]pyrimidine-4-carboxylic acid
CID 107554558
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
CID 107547610
4-methoxy-N-[(3-methylcyclopentyl)methyl]pyrimidin-2-amine
CID 107413823
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 63243559
2-(oxetan-3-ylmethylamino)pyrimidine-4-carboxamide
CID 141444837
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]pyrimidine-4-carbothioamide
CID 114112951
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide (CID 107547443) is 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide is CC1CCC(CNc2nccc(C(N)=S)n2)CC1.
What is the InChIKey of 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide?
The InChIKey is WCLQBPFMRRZKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-9-2-4-10(5-3-9)8-16-13-15-7-6-11(17-13)12(14)18/h6-7,9-10H,2-5,8H2,1H3,(H2,14,18)(H,15,16,17).
What are the key properties of 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide?
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).