methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate

C17H14IN3O4S — CID 17175745

IUPACmethyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)c1
InChIInChI=1S/C17H14IN3O4S/c1-25-16(24)11-6-4-5-10(9-11)14(22)19-17(26)21-20-15(23)12-7-2-3-8-13(12)18/h2-9H,1H3,(H,20,23)(H2,19,21,22,26)
InChIKeyVPQOICFYBJIENL-UHFFFAOYSA-N
MW483.29 g/mol
LogP2.03
Rot. Bonds3

About methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate

methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17175745) has the molecular formula C17H14IN3O4S and a molecular weight of 483.29 g/mol. Its IUPAC name is methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
PubChem CID17175745
Molecular FormulaC17H14IN3O4S
Molecular Weight483.29 g/mol
Exact Mass482.97
IUPAC Namemethyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)c1
InChIInChI=1S/C17H14IN3O4S/c1-25-16(24)11-6-4-5-10(9-11)14(22)19-17(26)21-20-15(23)12-7-2-3-8-13(12)18/h2-9H,1H3,(H,20,23)(H2,19,21,22,26)
InChIKeyVPQOICFYBJIENL-UHFFFAOYSA-N
XLogP2.03
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3519140
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
2-iodo-N'-(3-iodobenzoyl)benzohydrazide
CID 4236537
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate (CID 17175745) is methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2I)c1.
What is the InChIKey of methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is VPQOICFYBJIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O4S/c1-25-16(24)11-6-4-5-10(9-11)14(22)19-17(26)21-20-15(23)12-7-2-3-8-13(12)18/h2-9H,1H3,(H,20,23)(H2,19,21,22,26).
What are the key properties of methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate?
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 483.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).