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

C23H43N3S — CID 53491187

IUPAC6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C)[nH]c(=S)n1
InChIInChI=1S/C23H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-21(2)25-23(27)26-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27)
InChIKeySVHZGHAEQRTDMN-UHFFFAOYSA-N
MW393.69 g/mol
LogP8.12
Rot. Bonds18

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

6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione (PubChem CID 53491187) has the molecular formula C23H43N3S and a molecular weight of 393.69 g/mol. Its IUPAC name is 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione
PubChem CID53491187
Molecular FormulaC23H43N3S
Molecular Weight393.69 g/mol
Exact Mass393.32
IUPAC Name6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione
SMILESCCCCCCCCCCCCCCCCCCNc1cc(C)[nH]c(=S)n1
InChIInChI=1S/C23H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-21(2)25-23(27)26-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27)
InChIKeySVHZGHAEQRTDMN-UHFFFAOYSA-N
XLogP8.12
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.69
LogP ≤ 58.12
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-methyl-4-(octadecylamino)-1H-pyrimidine-2-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-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione (CID 53491187) is 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione is CCCCCCCCCCCCCCCCCCNc1cc(C)[nH]c(=S)n1.
What is the InChIKey of 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione?
The InChIKey is SVHZGHAEQRTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-20-21(2)25-23(27)26-22/h20H,3-19H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione?
6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione has a molecular weight of 393.69 g/mol, XLogP of 8.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(octadecylamino)-1H-pyrimidine-2-thione is sourced from PubChem (CID 53491187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).