4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide

C16H16FN3OS — CID 18416397

IUPAC4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FN3OS/c17-13-3-1-2-11(10-13)8-9-19-16(22)20-14-6-4-12(5-7-14)15(18)21/h1-7,10H,8-9H2,(H2,18,21)(H2,19,20,22)
InChIKeyMECKNRSALVNTFL-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds5

About 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide

4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide (PubChem CID 18416397) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
PubChem CID18416397
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FN3OS/c17-13-3-1-2-11(10-13)8-9-19-16(22)20-14-6-4-12(5-7-14)15(18)21/h1-7,10H,8-9H2,(H2,18,21)(H2,19,20,22)
InChIKeyMECKNRSALVNTFL-UHFFFAOYSA-N
XLogP2.45
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
N-[2-(3-fluorophenyl)ethyl]-2-hydrazinyl-2-oxoacetamide
CID 43566530
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
4-amino-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 43565816
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide?
The IUPAC name of 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide (CID 18416397) is 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCCc2cccc(F)c2)cc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide?
The InChIKey is MECKNRSALVNTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-13-3-1-2-11(10-13)8-9-19-16(22)20-14-6-4-12(5-7-14)15(18)21/h1-7,10H,8-9H2,(H2,18,21)(H2,19,20,22).
What are the key properties of 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide?
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide has a molecular weight of 317.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).