N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C24H22IN3O2S — CID 17229895

IUPACN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1)c1ccccc1
InChIInChI=1S/C24H22IN3O2S/c1-3-28(20-7-5-4-6-8-20)23(30)17-11-13-19(14-12-17)26-24(31)27-22(29)18-10-9-16(2)21(25)15-18/h4-15H,3H2,1-2H3,(H2,26,27,29,31)
InChIKeyGZIBFHHQRDMBHX-UHFFFAOYSA-N
MW543.43 g/mol
LogP5.39
Rot. Bonds5

About N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 17229895) has the molecular formula C24H22IN3O2S and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID17229895
Molecular FormulaC24H22IN3O2S
Molecular Weight543.43 g/mol
Exact Mass543.05
IUPAC NameN-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1)c1ccccc1
InChIInChI=1S/C24H22IN3O2S/c1-3-28(20-7-5-4-6-8-20)23(30)17-11-13-19(14-12-17)26-24(31)27-22(29)18-10-9-16(2)21(25)15-18/h4-15H,3H2,1-2H3,(H2,26,27,29,31)
InChIKeyGZIBFHHQRDMBHX-UHFFFAOYSA-N
XLogP5.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.39
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

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17229908
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931

Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 17229895) is N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is GZIBFHHQRDMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN3O2S/c1-3-28(20-7-5-4-6-8-20)23(30)17-11-13-19(14-12-17)26-24(31)27-22(29)18-10-9-16(2)21(25)15-18/h4-15H,3H2,1-2H3,(H2,26,27,29,31).
What are the key properties of N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 543.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 17229895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).