N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide

C16H16FN3OS — CID 2796883

IUPACN-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3OS/c1-10-3-6-14(18-11(2)21)9-15(10)20-16(22)19-13-7-4-12(17)5-8-13/h3-9H,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyHZYZGNOVKQWERI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.90
Rot. Bonds3

About N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide

N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide (PubChem CID 2796883) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide
PubChem CID2796883
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC NameN-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H16FN3OS/c1-10-3-6-14(18-11(2)21)9-15(10)20-16(22)19-13-7-4-12(17)5-8-13/h3-9H,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyHZYZGNOVKQWERI-UHFFFAOYSA-N
XLogP3.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The IUPAC name of N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide (CID 2796883) is N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide is CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The InChIKey is HZYZGNOVKQWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-10-3-6-14(18-11(2)21)9-15(10)20-16(22)19-13-7-4-12(17)5-8-13/h3-9H,1-2H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide?
N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide has a molecular weight of 317.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)carbamothioylamino]-4-methylphenyl]acetamide is sourced from PubChem (CID 2796883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).