4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C28H31FN4O3S — CID 166062773

IUPAC4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)c(F)c1)NO
InChIInChI=1S/C28H31FN4O3S/c29-23-19-22(27(35)30-18-10-2-1-9-15-25(34)33-36)16-17-24(23)31-28(37)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,16-17,19,26,36H,1-2,9-10,15,18H2,(H,30,35)(H,33,34)(H2,31,32,37)
InChIKeyNHSBWUVOFZHKON-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.09
Rot. Bonds12

About 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 166062773) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID166062773
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)c(F)c1)NO
InChIInChI=1S/C28H31FN4O3S/c29-23-19-22(27(35)30-18-10-2-1-9-15-25(34)33-36)16-17-24(23)31-28(37)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,16-17,19,26,36H,1-2,9-10,15,18H2,(H,30,35)(H,33,34)(H2,31,32,37)
InChIKeyNHSBWUVOFZHKON-UHFFFAOYSA-N
XLogP5.09
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]benzamide
CID 166062775
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
CID 72705681
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
4-(4-chlorophenyl)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 10133172
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
CID 72705870
6-[(benzhydrylideneamino)carbamothioylamino]-N-hydroxyhexanamide
CID 162662972
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 166062773) is 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is O=C(CCCCCCNC(=O)c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)c(F)c1)NO.
What is the InChIKey of 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is NHSBWUVOFZHKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c29-23-19-22(27(35)30-18-10-2-1-9-15-25(34)33-36)16-17-24(23)31-28(37)32-26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,16-17,19,26,36H,1-2,9-10,15,18H2,(H,30,35)(H,33,34)(H2,31,32,37).
What are the key properties of 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 5.09, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 166062773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).