6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione

C12H19N3S — CID 82457187

IUPAC6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C12H19N3S/c1-9-13-11(8-12(16)14-9)15-10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyLGTTWYPORSSEJJ-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.58
Rot. Bonds2

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

6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 82457187) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
PubChem CID82457187
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C12H19N3S/c1-9-13-11(8-12(16)14-9)15-10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyLGTTWYPORSSEJJ-UHFFFAOYSA-N
XLogP3.58
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.58
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-(cyclopentylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457163
6-(butan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457171
2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
6-(cyclohexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457177
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
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
6-(cyclohexylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457239

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione (CID 82457187) is 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)cc(NC2CCCCCC2)[nH]1.
What is the InChIKey of 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is LGTTWYPORSSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-13-11(8-12(16)14-9)15-10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 237.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).