4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide

C22H19ClFN3OS — CID 15955648

IUPAC4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3OS/c1-14(15-4-8-18(24)9-5-15)25-22(29)27-20-12-10-19(11-13-20)26-21(28)16-2-6-17(23)7-3-16/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKeyNBXIUZZKRDDNRX-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.78
Rot. Bonds5

About 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide

4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide (PubChem CID 15955648) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
PubChem CID15955648
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
SMILESCC(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3OS/c1-14(15-4-8-18(24)9-5-15)25-22(29)27-20-12-10-19(11-13-20)26-21(28)16-2-6-17(23)7-3-16/h2-14H,1H3,(H,26,28)(H2,25,27,29)
InChIKeyNBXIUZZKRDDNRX-UHFFFAOYSA-N
XLogP5.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.78
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

1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
2-chloro-4-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55915530
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
N-[4-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]phenyl]-2-methoxybenzamide
CID 20847106
4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
4-(carbamoylamino)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 2454749
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]oxirane-2-carboxamide
CID 154796734
N-[1-(4-fluorophenyl)ethyl]-4-(propanoylamino)benzamide
CID 175162344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide (CID 15955648) is 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide is CC(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
The InChIKey is NBXIUZZKRDDNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-14(15-4-8-18(24)9-5-15)25-22(29)27-20-12-10-19(11-13-20)26-21(28)16-2-6-17(23)7-3-16/h2-14H,1H3,(H,26,28)(H2,25,27,29).
What are the key properties of 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide?
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide has a molecular weight of 427.93 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 15955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).