6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

C13H21N3S — CID 82457299

IUPAC6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC2CCCCC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-9(2)13-15-11(8-12(17)16-13)14-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyNUIZEJBOYWCYRT-UHFFFAOYSA-N
MW251.40 g/mol
LogP4.01
Rot. Bonds3

About 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457299) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457299
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC2CCCCC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-9(2)13-15-11(8-12(17)16-13)14-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyNUIZEJBOYWCYRT-UHFFFAOYSA-N
XLogP4.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclohexylamino)-1H-pyrimidine-4-thione
CID 82457114
6-(hexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457144
2-methyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457154
6-(cyclopentylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457163
2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
6-(cyclohexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457177
2-methyl-6-(3-methylbutylamino)-1H-pyrimidine-4-thione
CID 82457184
6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457187
2-ethyl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457205
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
6-(butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457214
2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457216

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457299) is 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NC2CCCCC2)[nH]1.
What is the InChIKey of 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NUIZEJBOYWCYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9(2)13-15-11(8-12(17)16-13)14-10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).