3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide

C21H16ClFN4O2S — CID 11842641

IUPAC3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=S)Nc1ccccc1F)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H16ClFN4O2S/c22-15-7-3-5-13(11-15)19(28)24-16-8-4-6-14(12-16)20(29)26-27-21(30)25-18-10-2-1-9-17(18)23/h1-12H,(H,24,28)(H,26,29)(H2,25,27,30)
InChIKeyKDNDMKNMJHAMBS-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.36
Rot. Bonds4

About 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide

3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 11842641) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID11842641
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=S)Nc1ccccc1F)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H16ClFN4O2S/c22-15-7-3-5-13(11-15)19(28)24-16-8-4-6-14(12-16)20(29)26-27-21(30)25-18-10-2-1-9-17(18)23/h1-12H,(H,24,28)(H,26,29)(H2,25,27,30)
InChIKeyKDNDMKNMJHAMBS-UHFFFAOYSA-N
XLogP4.36
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9468642
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
1-N-(3-chloro-4-fluorophenyl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057416
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
2-N-(3-chlorophenyl)-4-N-(2-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092592
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
4-chloro-N-[3-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126230741
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
CID 8638013
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468703

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide (CID 11842641) is 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide is O=C(NNC(=S)Nc1ccccc1F)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is KDNDMKNMJHAMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c22-15-7-3-5-13(11-15)19(28)24-16-8-4-6-14(12-16)20(29)26-27-21(30)25-18-10-2-1-9-17(18)23/h1-12H,(H,24,28)(H,26,29)(H2,25,27,30).
What are the key properties of 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 442.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 11842641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).