ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate

C17H17IN2O2S — CID 23959119

IUPACethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(I)cc2C)cc1
InChIInChI=1S/C17H17IN2O2S/c1-3-22-16(21)12-4-7-14(8-5-12)19-17(23)20-15-9-6-13(18)10-11(15)2/h4-10H,3H2,1-2H3,(H2,19,20,23)
InChIKeyRLUUWIIIRLVCAY-UHFFFAOYSA-N
MW440.31 g/mol
LogP4.59
Rot. Bonds4

About ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate

ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate (PubChem CID 23959119) has the molecular formula C17H17IN2O2S and a molecular weight of 440.31 g/mol. Its IUPAC name is ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
PubChem CID23959119
Molecular FormulaC17H17IN2O2S
Molecular Weight440.31 g/mol
Exact Mass440.01
IUPAC Nameethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(I)cc2C)cc1
InChIInChI=1S/C17H17IN2O2S/c1-3-22-16(21)12-4-7-14(8-5-12)19-17(23)20-15-9-6-13(18)10-11(15)2/h4-10H,3H2,1-2H3,(H2,19,20,23)
InChIKeyRLUUWIIIRLVCAY-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate (CID 23959119) is ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccc(I)cc2C)cc1.
What is the InChIKey of ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate?
The InChIKey is RLUUWIIIRLVCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2S/c1-3-22-16(21)12-4-7-14(8-5-12)19-17(23)20-15-9-6-13(18)10-11(15)2/h4-10H,3H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate?
ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate has a molecular weight of 440.31 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 23959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).