1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea

C13H15FN6S — CID 5371475

IUPAC1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea
SMILESCCCc1nc(N)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN6S/c1-2-3-10-17-11(15)19-12(18-10)20-13(21)16-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H4,15,16,17,18,19,20,21)
InChIKeyIYWOIHOLBRJKRE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea

1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 5371475) has the molecular formula C13H15FN6S and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea
PubChem CID5371475
Molecular FormulaC13H15FN6S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea
SMILESCCCc1nc(N)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN6S/c1-2-3-10-17-11(15)19-12(18-10)20-13(21)16-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H4,15,16,17,18,19,20,21)
InChIKeyIYWOIHOLBRJKRE-UHFFFAOYSA-N
XLogP2.35
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea (CID 5371475) is 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea is CCCc1nc(N)nc(NC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is IYWOIHOLBRJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6S/c1-2-3-10-17-11(15)19-12(18-10)20-13(21)16-9-6-4-8(14)5-7-9/h4-7H,2-3H2,1H3,(H4,15,16,17,18,19,20,21).
What are the key properties of 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea?
1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 306.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-propyl-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 5371475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).