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

C14H21N3S — CID 82457530

IUPAC6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(NC2CCCCCC2)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3S/c18-13-9-12(16-14(17-13)10-7-8-10)15-11-5-3-1-2-4-6-11/h9-11H,1-8H2,(H2,15,16,17,18)
InChIKeyIHLRPDCJMMSQTD-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.15
Rot. Bonds3

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

6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 82457530) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID82457530
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(NC2CCCCCC2)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3S/c18-13-9-12(16-14(17-13)10-7-8-10)15-11-5-3-1-2-4-6-11/h9-11H,1-8H2,(H2,15,16,17,18)
InChIKeyIHLRPDCJMMSQTD-UHFFFAOYSA-N
XLogP4.15
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.15
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-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457187
6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457248
6-(cyclopropylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457267
6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457268
6-(cyclopentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457286
6-(pentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457295
6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457299
6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457306
6-(cycloheptylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457363
2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione
CID 82457417
2-cyclopropyl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457489

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione (CID 82457530) is 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione is S=c1cc(NC2CCCCCC2)[nH]c(C2CC2)n1.
What is the InChIKey of 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is IHLRPDCJMMSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c18-13-9-12(16-14(17-13)10-7-8-10)15-11-5-3-1-2-4-6-11/h9-11H,1-8H2,(H2,15,16,17,18).
What are the key properties of 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 263.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).