2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol

C13H22N4S — CID 115264417

IUPAC2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN(c1cc(NCCS)ncn1)C1CCCCC1
InChIInChI=1S/C13H22N4S/c1-17(11-5-3-2-4-6-11)13-9-12(14-7-8-18)15-10-16-13/h9-11,18H,2-8H2,1H3,(H,14,15,16)
InChIKeyYTUHRHBGBQRUAP-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.59
Rot. Bonds5

About 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol

2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol (PubChem CID 115264417) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol
PubChem CID115264417
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN(c1cc(NCCS)ncn1)C1CCCCC1
InChIInChI=1S/C13H22N4S/c1-17(11-5-3-2-4-6-11)13-9-12(14-7-8-18)15-10-16-13/h9-11,18H,2-8H2,1H3,(H,14,15,16)
InChIKeyYTUHRHBGBQRUAP-UHFFFAOYSA-N
XLogP2.59
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264844
4-N-cyclopropyl-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80774806
4-N-methyl-4-N-(4-methylcyclohexyl)-6-N-propylpyrimidine-4,6-diamine
CID 80799819
methyl 2-[[6-[cyclopentyl(methyl)amino]pyrimidin-4-yl]amino]acetate
CID 115264955
methyl 2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetate
CID 115264956
4-N-cyclobutyl-4-N-methyl-6-N-[2-methyl-1-(methylamino)propan-2-yl]pyrimidine-4,6-diamine
CID 115264462
4-N-cyclopropyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80775441
6-N-ethyl-4-N-methyl-4-N-(1-methylpiperidin-3-yl)pyrimidine-4,6-diamine
CID 80832211
4-N-cyclopentyl-4-N-(3-methylbutyl)-6-N-propylpyrimidine-4,6-diamine
CID 80839751
N-cyclohexyl-N-methyl-6-pyrazol-1-ylpyrimidin-4-amine
CID 163343857
2-[cyclopentyl-[6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 80811058
N'-cyclohexyl-N-(6-fluoropyrimidin-4-yl)-N'-methylpropane-1,3-diamine
CID 114156444

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The IUPAC name of 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol (CID 115264417) is 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The canonical SMILES for 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol is CN(c1cc(NCCS)ncn1)C1CCCCC1.
What is the InChIKey of 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The InChIKey is YTUHRHBGBQRUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-17(11-5-3-2-4-6-11)13-9-12(14-7-8-18)15-10-16-13/h9-11,18H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol?
2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol has a molecular weight of 266.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol is sourced from PubChem (CID 115264417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).