methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate

C16H13IN2O3S — CID 1048295

IUPACmethyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H13IN2O3S/c1-22-15(21)11-7-3-5-9-13(11)18-16(23)19-14(20)10-6-2-4-8-12(10)17/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyPTDFRIRNNZLFBX-UHFFFAOYSA-N
MW440.26 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate

methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate (PubChem CID 1048295) has the molecular formula C16H13IN2O3S and a molecular weight of 440.26 g/mol. Its IUPAC name is methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
PubChem CID1048295
Molecular FormulaC16H13IN2O3S
Molecular Weight440.26 g/mol
Exact Mass439.97
IUPAC Namemethyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C16H13IN2O3S/c1-22-15(21)11-7-3-5-9-13(11)18-16(23)19-14(20)10-6-2-4-8-12(10)17/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyPTDFRIRNNZLFBX-UHFFFAOYSA-N
XLogP3.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-[(2-iodophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1259324
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
CID 1344733
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
2-iodo-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3653441
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17175745
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate (CID 1048295) is methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate?
The InChIKey is PTDFRIRNNZLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O3S/c1-22-15(21)11-7-3-5-9-13(11)18-16(23)19-14(20)10-6-2-4-8-12(10)17/h2-9H,1H3,(H2,18,19,20,23).
What are the key properties of methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate?
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate has a molecular weight of 440.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1048295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).