N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide

C22H17FN4O3S — CID 3503580

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17FN4O3S/c23-17-10-6-15(7-11-17)20(29)25-22(31)27-26-21(30)16-8-12-18(13-9-16)24-19(28)14-4-2-1-3-5-14/h1-13H,(H,24,28)(H,26,30)(H2,25,27,29,31)
InChIKeySQKBLECLAFPSFK-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.03
Rot. Bonds4

About N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide (PubChem CID 3503580) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
PubChem CID3503580
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17FN4O3S/c23-17-10-6-15(7-11-17)20(29)25-22(31)27-26-21(30)16-8-12-18(13-9-16)24-19(28)14-4-2-1-3-5-14/h1-13H,(H,24,28)(H,26,30)(H2,25,27,29,31)
InChIKeySQKBLECLAFPSFK-UHFFFAOYSA-N
XLogP3.03
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4994706
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide (CID 3503580) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide is O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide?
The InChIKey is SQKBLECLAFPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c23-17-10-6-15(7-11-17)20(29)25-22(31)27-26-21(30)16-8-12-18(13-9-16)24-19(28)14-4-2-1-3-5-14/h1-13H,(H,24,28)(H,26,30)(H2,25,27,29,31).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide has a molecular weight of 436.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 3503580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).