ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate

C25H26N2O2S — CID 100747667

IUPACethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1
InChIInChI=1S/C25H26N2O2S/c1-4-29-24(28)20-11-8-12-21(16-20)26-25(30)27-23(19-9-6-5-7-10-19)22-14-13-17(2)15-18(22)3/h5-16,23H,4H2,1-3H3,(H2,26,27,30)/t23-/m0/s1
InChIKeyCUUGEBDNDYALJH-QHCPKHFHSA-N
MW418.56 g/mol
LogP5.56
Rot. Bonds6

About ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate

ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate (PubChem CID 100747667) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
PubChem CID100747667
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Nameethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1
InChIInChI=1S/C25H26N2O2S/c1-4-29-24(28)20-11-8-12-21(16-20)26-25(30)27-23(19-9-6-5-7-10-19)22-14-13-17(2)15-18(22)3/h5-16,23H,4H2,1-3H3,(H2,26,27,30)/t23-/m0/s1
InChIKeyCUUGEBDNDYALJH-QHCPKHFHSA-N
XLogP5.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.56
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 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
CID 3830861
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate (CID 100747667) is ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H](c2ccccc2)c2ccc(C)cc2C)c1.
What is the InChIKey of ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The InChIKey is CUUGEBDNDYALJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-4-29-24(28)20-11-8-12-21(16-20)26-25(30)27-23(19-9-6-5-7-10-19)22-14-13-17(2)15-18(22)3/h5-16,23H,4H2,1-3H3,(H2,26,27,30)/t23-/m0/s1.
What are the key properties of ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate has a molecular weight of 418.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100747667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).