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

C14H23N3S — CID 82457306

IUPAC6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-10(2)14-16-12(9-13(18)17-14)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyHIXKKOJRERRIKJ-UHFFFAOYSA-N
MW265.43 g/mol
LogP4.40
Rot. Bonds3

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

6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457306) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457306
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-10(2)14-16-12(9-13(18)17-14)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyHIXKKOJRERRIKJ-UHFFFAOYSA-N
XLogP4.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 54.40
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-(cycloheptylamino)-1H-pyrimidine-4-thione
CID 82457124
6-(hexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457144
2-methyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457154
2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
6-(cyclohexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457177
6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457187
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457216
6-(cyclopentylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457225
6-(butan-2-ylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457233
2-ethyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457234
2-ethyl-6-(2-methylpropylamino)-1H-pyrimidine-4-thione
CID 82457237

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457306) is 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1.
What is the InChIKey of 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is HIXKKOJRERRIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-10(2)14-16-12(9-13(18)17-14)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 265.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).