N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide

C18H18IN3O2S — CID 3395761

IUPACN-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H18IN3O2S/c1-2-6-16(23)20-12-7-5-8-13(11-12)21-18(25)22-17(24)14-9-3-4-10-15(14)19/h3-5,7-11H,2,6H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyIZIYHHDRICJIQE-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.16
Rot. Bonds5

About N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide

N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 3395761) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
PubChem CID3395761
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H18IN3O2S/c1-2-6-16(23)20-12-7-5-8-13(11-12)21-18(25)22-17(24)14-9-3-4-10-15(14)19/h3-5,7-11H,2,6H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyIZIYHHDRICJIQE-UHFFFAOYSA-N
XLogP4.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide (CID 3395761) is N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is IZIYHHDRICJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c1-2-6-16(23)20-12-7-5-8-13(11-12)21-18(25)22-17(24)14-9-3-4-10-15(14)19/h3-5,7-11H,2,6H2,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide?
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 467.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3395761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).