ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate

C20H24N2O4S2 — CID 100735642

IUPACethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H24N2O4S2/c1-4-18(14-9-11-17(12-10-14)28(3,24)25)22-20(27)21-16-8-6-7-15(13-16)19(23)26-5-2/h6-13,18H,4-5H2,1-3H3,(H2,21,22,27)/t18-/m0/s1
InChIKeyPSDLJETURWOJHS-SFHVURJKSA-N
MW420.56 g/mol
LogP3.70
Rot. Bonds7

About ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate

ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100735642) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100735642
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Nameethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H24N2O4S2/c1-4-18(14-9-11-17(12-10-14)28(3,24)25)22-20(27)21-16-8-6-7-15(13-16)19(23)26-5-2/h6-13,18H,4-5H2,1-3H3,(H2,21,22,27)/t18-/m0/s1
InChIKeyPSDLJETURWOJHS-SFHVURJKSA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
CID 3830861
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate (CID 100735642) is ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is PSDLJETURWOJHS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-4-18(14-9-11-17(12-10-14)28(3,24)25)22-20(27)21-16-8-6-7-15(13-16)19(23)26-5-2/h6-13,18H,4-5H2,1-3H3,(H2,21,22,27)/t18-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 420.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100735642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).