4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione

C17H23N3S — CID 3891842

IUPAC4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione
SMILESCCCc1[nH]c(=S)nc(N)c1CCCCc1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-8-15-14(16(18)20-17(21)19-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H3,18,19,20,21)
InChIKeyGVAUNCVYKXCNAV-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.24
Rot. Bonds7

About 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione

4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione (PubChem CID 3891842) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione
PubChem CID3891842
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione
SMILESCCCc1[nH]c(=S)nc(N)c1CCCCc1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-8-15-14(16(18)20-17(21)19-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H3,18,19,20,21)
InChIKeyGVAUNCVYKXCNAV-UHFFFAOYSA-N
XLogP4.24
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.24
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 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione (CID 3891842) is 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione is CCCc1[nH]c(=S)nc(N)c1CCCCc1ccccc1.
What is the InChIKey of 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione?
The InChIKey is GVAUNCVYKXCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-8-15-14(16(18)20-17(21)19-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione?
4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione has a molecular weight of 301.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-phenylbutyl)-6-propyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3891842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).