ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate

C20H24N2O2S — CID 100670557

IUPACethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H24N2O2S/c1-5-24-19(23)16-7-6-8-17(12-16)22-20(25)21-15(4)18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyMXEHLNCDBOIDLG-OAHLLOKOSA-N
MW356.49 g/mol
LogP4.53
Rot. Bonds5

About ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate

ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100670557) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100670557
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H24N2O2S/c1-5-24-19(23)16-7-6-8-17(12-16)22-20(25)21-15(4)18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyMXEHLNCDBOIDLG-OAHLLOKOSA-N
XLogP4.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.53
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-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate (CID 100670557) is ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1.
What is the InChIKey of ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is MXEHLNCDBOIDLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-5-24-19(23)16-7-6-8-17(12-16)22-20(25)21-15(4)18-11-13(2)9-10-14(18)3/h6-12,15H,5H2,1-4H3,(H2,21,22,25)/t15-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 356.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).