methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate

C18H16IN3O5S — CID 17178700

IUPACmethyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C18H16IN3O5S/c1-26-14-8-7-12(9-13(14)19)16(24)21-22-18(28)20-15(23)10-3-5-11(6-4-10)17(25)27-2/h3-9H,1-2H3,(H,21,24)(H2,20,22,23,28)
InChIKeyVXBMJQWFWSXNAG-UHFFFAOYSA-N
MW513.31 g/mol
LogP2.04
Rot. Bonds4

About methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate

methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17178700) has the molecular formula C18H16IN3O5S and a molecular weight of 513.31 g/mol. Its IUPAC name is methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
PubChem CID17178700
Molecular FormulaC18H16IN3O5S
Molecular Weight513.31 g/mol
Exact Mass512.99
IUPAC Namemethyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1
InChIInChI=1S/C18H16IN3O5S/c1-26-14-8-7-12(9-13(14)19)16(24)21-22-18(28)20-15(23)10-3-5-11(6-4-10)17(25)27-2/h3-9H,1-2H3,(H,21,24)(H2,20,22,23,28)
InChIKeyVXBMJQWFWSXNAG-UHFFFAOYSA-N
XLogP2.04
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate with MolForge

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Related Compounds

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate (CID 17178700) is methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(I)c2)cc1.
What is the InChIKey of methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is VXBMJQWFWSXNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O5S/c1-26-14-8-7-12(9-13(14)19)16(24)21-22-18(28)20-15(23)10-3-5-11(6-4-10)17(25)27-2/h3-9H,1-2H3,(H,21,24)(H2,20,22,23,28).
What are the key properties of methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate?
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 513.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).