ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

C24H23ClN2O2S — CID 100661155

IUPACethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C24H23ClN2O2S/c1-3-29-23(28)20-15-19(13-14-21(20)25)26-24(30)27-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyHHWRVFRTEHYKMM-JOCHJYFZSA-N
MW438.98 g/mol
LogP5.90
Rot. Bonds6

About ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (PubChem CID 100661155) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
PubChem CID100661155
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Nameethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C24H23ClN2O2S/c1-3-29-23(28)20-15-19(13-14-21(20)25)26-24(30)27-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyHHWRVFRTEHYKMM-JOCHJYFZSA-N
XLogP5.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (CID 100661155) is ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The InChIKey is HHWRVFRTEHYKMM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-3-29-23(28)20-15-19(13-14-21(20)25)26-24(30)27-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H2,26,27,30)/t22-/m1/s1.
What are the key properties of ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate has a molecular weight of 438.98 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100661155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).