ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate

C20H23ClN2O4S2 — CID 100735773

IUPACethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O4S2/c1-4-18(13-6-9-15(10-7-13)29(3,25)26)23-20(28)22-14-8-11-16(17(21)12-14)19(24)27-5-2/h6-12,18H,4-5H2,1-3H3,(H2,22,23,28)/t18-/m1/s1
InChIKeyJKWVSXDCCVEZEU-GOSISDBHSA-N
MW455.00 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate

ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100735773) has the molecular formula C20H23ClN2O4S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100735773
Molecular FormulaC20H23ClN2O4S2
Molecular Weight455.00 g/mol
Exact Mass454.08
IUPAC Nameethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O4S2/c1-4-18(13-6-9-15(10-7-13)29(3,25)26)23-20(28)22-14-8-11-16(17(21)12-14)19(24)27-5-2/h6-12,18H,4-5H2,1-3H3,(H2,22,23,28)/t18-/m1/s1
InChIKeyJKWVSXDCCVEZEU-GOSISDBHSA-N
XLogP4.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.36
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

ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
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
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
2-chloro-4-(methanesulfonamido)-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 132673292
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 133216709
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate (CID 100735773) is ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is JKWVSXDCCVEZEU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN2O4S2/c1-4-18(13-6-9-15(10-7-13)29(3,25)26)23-20(28)22-14-8-11-16(17(21)12-14)19(24)27-5-2/h6-12,18H,4-5H2,1-3H3,(H2,22,23,28)/t18-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate?
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 455.00 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100735773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).