N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C23H20IN3O4S — CID 4955372

IUPACN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1I)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C23H20IN3O4S/c24-20-12-5-4-11-19(20)22(29)26-27-23(32)25-21(28)16-7-6-10-18(15-16)31-14-13-30-17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,26,29)(H2,25,27,28,32)
InChIKeyJBRQCWYNLSEGAS-UHFFFAOYSA-N
MW561.40 g/mol
LogP3.70
Rot. Bonds7

About N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955372) has the molecular formula C23H20IN3O4S and a molecular weight of 561.40 g/mol. Its IUPAC name is N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955372
Molecular FormulaC23H20IN3O4S
Molecular Weight561.40 g/mol
Exact Mass561.02
IUPAC NameN-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1ccccc1I)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C23H20IN3O4S/c24-20-12-5-4-11-19(20)22(29)26-27-23(32)25-21(28)16-7-6-10-18(15-16)31-14-13-30-17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,26,29)(H2,25,27,28,32)
InChIKeyJBRQCWYNLSEGAS-UHFFFAOYSA-N
XLogP3.70
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17175745
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179

Frequently Asked Questions

What is the IUPAC name of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955372) is N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is O=C(NC(=S)NNC(=O)c1ccccc1I)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is JBRQCWYNLSEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O4S/c24-20-12-5-4-11-19(20)22(29)26-27-23(32)25-21(28)16-7-6-10-18(15-16)31-14-13-30-17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,26,29)(H2,25,27,28,32).
What are the key properties of N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 561.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).