3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide

C17H16IN3O4S — CID 4922613

IUPAC3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)cc1I
InChIInChI=1S/C17H16IN3O4S/c1-24-13-6-4-3-5-11(13)16(23)20-21-17(26)19-15(22)10-7-8-14(25-2)12(18)9-10/h3-9H,1-2H3,(H,20,23)(H2,19,21,22,26)
InChIKeyDDVXCRZLWIZUQM-UHFFFAOYSA-N
MW485.30 g/mol
LogP2.26
Rot. Bonds4

About 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4922613) has the molecular formula C17H16IN3O4S and a molecular weight of 485.30 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4922613
Molecular FormulaC17H16IN3O4S
Molecular Weight485.30 g/mol
Exact Mass484.99
IUPAC Name3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)cc1I
InChIInChI=1S/C17H16IN3O4S/c1-24-13-6-4-3-5-11(13)16(23)20-21-17(26)19-15(22)10-7-8-14(25-2)12(18)9-10/h3-9H,1-2H3,(H,20,23)(H2,19,21,22,26)
InChIKeyDDVXCRZLWIZUQM-UHFFFAOYSA-N
XLogP2.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 52.26
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

3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
N-[[(2-methoxybenzoyl)amino]carbamothioyl]acetamide
CID 4922802
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17175745

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 4922613) is 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is DDVXCRZLWIZUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O4S/c1-24-13-6-4-3-5-11(13)16(23)20-21-17(26)19-15(22)10-7-8-14(25-2)12(18)9-10/h3-9H,1-2H3,(H,20,23)(H2,19,21,22,26).
What are the key properties of 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 485.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4922613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).