ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate

C24H22ClFN2O3S — CID 100669714

IUPACethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl
InChIInChI=1S/C24H22ClFN2O3S/c1-2-30-23(29)21-12-9-19(13-22(21)25)28-24(32)27-14-16-5-10-20(11-6-16)31-15-17-3-7-18(26)8-4-17/h3-13H,2,14-15H2,1H3,(H2,27,28,32)
InChIKeyQLIRLIKSUAIRRP-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.72
Rot. Bonds8

About ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate

ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate (PubChem CID 100669714) has the molecular formula C24H22ClFN2O3S and a molecular weight of 472.97 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
PubChem CID100669714
Molecular FormulaC24H22ClFN2O3S
Molecular Weight472.97 g/mol
Exact Mass472.10
IUPAC Nameethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl
InChIInChI=1S/C24H22ClFN2O3S/c1-2-30-23(29)21-12-9-19(13-22(21)25)28-24(32)27-14-16-5-10-20(11-6-16)31-15-17-3-7-18(26)8-4-17/h3-13H,2,14-15H2,1H3,(H2,27,28,32)
InChIKeyQLIRLIKSUAIRRP-UHFFFAOYSA-N
XLogP5.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754623
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
ethyl 4-[[2-(4-bromophenoxy)acetyl]amino]-2-chlorobenzoate
CID 92677982
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 126117644
ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate (CID 100669714) is ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate?
The InChIKey is QLIRLIKSUAIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3S/c1-2-30-23(29)21-12-9-19(13-22(21)25)28-24(32)27-14-16-5-10-20(11-6-16)31-15-17-3-7-18(26)8-4-17/h3-13H,2,14-15H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate?
ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate has a molecular weight of 472.97 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100669714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).