2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione

C15H25N3S — CID 82457417

IUPAC2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C15H25N3S/c1-15(2,3)14-17-12(10-13(19)18-14)16-11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19)
InChIKeyAKAJCDNFWGVJRF-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.57
Rot. Bonds2

About 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione

2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione (PubChem CID 82457417) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione
PubChem CID82457417
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C15H25N3S/c1-15(2,3)14-17-12(10-13(19)18-14)16-11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19)
InChIKeyAKAJCDNFWGVJRF-UHFFFAOYSA-N
XLogP4.57
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.57
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

2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
CID 134569086
6-(cycloheptylamino)-1H-pyrimidine-4-thione
CID 82457124
6-(hexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457144
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
6-(cyclopentylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457225
2-ethyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457234
6-(cyclohexylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457239
6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457248
6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457268
6-(cyclopentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457286

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione (CID 82457417) is 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(NC2CCCCCC2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The InChIKey is AKAJCDNFWGVJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-15(2,3)14-17-12(10-13(19)18-14)16-11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione has a molecular weight of 279.45 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).