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

C13H23N3S — CID 82457268

IUPAC6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-4-5-6-7-8-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyFXAILENQRLYBJB-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.25
Rot. Bonds7

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

6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457268) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457268
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCCCCCNc1cc(=S)nc(C(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-4-5-6-7-8-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyFXAILENQRLYBJB-UHFFFAOYSA-N
XLogP4.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.25
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'}

Analyze 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457268) is 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is CCCCCCNc1cc(=S)nc(C(C)C)[nH]1.
What is the InChIKey of 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is FXAILENQRLYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-5-6-7-8-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 253.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).