6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione

C13H23N3S — CID 82457325

IUPAC6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(CCC)[nH]1
InChIInChI=1S/C13H23N3S/c1-3-5-6-7-9-14-12-10-13(17)16-11(15-12)8-4-2/h10H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyCDYHGUWNESJTOI-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.08
Rot. Bonds8

About 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione

6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione (PubChem CID 82457325) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione
PubChem CID82457325
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(CCC)[nH]1
InChIInChI=1S/C13H23N3S/c1-3-5-6-7-9-14-12-10-13(17)16-11(15-12)8-4-2/h10H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyCDYHGUWNESJTOI-UHFFFAOYSA-N
XLogP4.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione (CID 82457325) is 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(CCC)[nH]1.
What is the InChIKey of 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is CDYHGUWNESJTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-3-5-6-7-9-14-12-10-13(17)16-11(15-12)8-4-2/h10H,3-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione?
6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 253.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).