2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

C18H18FN3O2S — CID 1298874

IUPAC2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-11(2)16(23)20-12-7-9-13(10-8-12)21-18(25)22-17(24)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyCIEOCSUJLNRONP-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1298874) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1298874
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-11(2)16(23)20-12-7-9-13(10-8-12)21-18(25)22-17(24)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyCIEOCSUJLNRONP-UHFFFAOYSA-N
XLogP3.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
2-fluoro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161957
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 1298874) is 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is CIEOCSUJLNRONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-11(2)16(23)20-12-7-9-13(10-8-12)21-18(25)22-17(24)14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 359.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1298874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).