ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate

C16H16N2O2S2 — CID 2781173

IUPACethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2S)cc1
InChIInChI=1S/C16H16N2O2S2/c1-2-20-15(19)11-7-9-12(10-8-11)17-16(22)18-13-5-3-4-6-14(13)21/h3-10,21H,2H2,1H3,(H2,17,18,22)
InChIKeyCSDWZBTUXPCRMU-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.96
Rot. Bonds4

About ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate

ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate (PubChem CID 2781173) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
PubChem CID2781173
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Nameethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2S)cc1
InChIInChI=1S/C16H16N2O2S2/c1-2-20-15(19)11-7-9-12(10-8-11)17-16(22)18-13-5-3-4-6-14(13)21/h3-10,21H,2H2,1H3,(H2,17,18,22)
InChIKeyCSDWZBTUXPCRMU-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
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ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
CID 23959119
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate (CID 2781173) is ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccccc2S)cc1.
What is the InChIKey of ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate?
The InChIKey is CSDWZBTUXPCRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-2-20-15(19)11-7-9-12(10-8-11)17-16(22)18-13-5-3-4-6-14(13)21/h3-10,21H,2H2,1H3,(H2,17,18,22).
What are the key properties of ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate?
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate has a molecular weight of 332.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).