N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide

C15H17FN6OS — CID 5371476

IUPACN-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide
SMILESCCCc1nc(NC(C)=O)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN6OS/c1-3-4-12-19-13(17-9(2)23)21-14(20-12)22-15(24)18-11-7-5-10(16)6-8-11/h5-8H,3-4H2,1-2H3,(H3,17,18,19,20,21,22,23,24)
InChIKeyQYOREWWMYGCILX-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.73
Rot. Bonds5

About N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide

N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide (PubChem CID 5371476) has the molecular formula C15H17FN6OS and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide
PubChem CID5371476
Molecular FormulaC15H17FN6OS
Molecular Weight348.41 g/mol
Exact Mass348.12
IUPAC NameN-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide
SMILESCCCc1nc(NC(C)=O)nc(NC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN6OS/c1-3-4-12-19-13(17-9(2)23)21-14(20-12)22-15(24)18-11-7-5-10(16)6-8-11/h5-8H,3-4H2,1-2H3,(H3,17,18,19,20,21,22,23,24)
InChIKeyQYOREWWMYGCILX-UHFFFAOYSA-N
XLogP2.73
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.73
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 N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide?
The IUPAC name of N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide (CID 5371476) is N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide is CCCc1nc(NC(C)=O)nc(NC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide?
The InChIKey is QYOREWWMYGCILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6OS/c1-3-4-12-19-13(17-9(2)23)21-14(20-12)22-15(24)18-11-7-5-10(16)6-8-11/h5-8H,3-4H2,1-2H3,(H3,17,18,19,20,21,22,23,24).
What are the key properties of N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide?
N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide has a molecular weight of 348.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)carbamothioylamino]-6-propyl-1,3,5-triazin-2-yl]acetamide is sourced from PubChem (CID 5371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).