N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide

C19H20IN3O2S — CID 17197075

IUPACN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C19H20IN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyREXXTLCKDRLGGH-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.90
Rot. Bonds5

About N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide

N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 17197075) has the molecular formula C19H20IN3O2S and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
PubChem CID17197075
Molecular FormulaC19H20IN3O2S
Molecular Weight481.36 g/mol
Exact Mass481.03
IUPAC NameN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C19H20IN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyREXXTLCKDRLGGH-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide (CID 17197075) is N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1.
What is the InChIKey of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is REXXTLCKDRLGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O2S/c1-3-23(4-2)18(25)13-9-11-14(12-10-13)21-19(26)22-17(24)15-7-5-6-8-16(15)20/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 481.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 17197075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).