3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

C18H18IN3O2S — CID 17205200

IUPAC3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C18H18IN3O2S/c1-3-16(23)20-13-6-8-14(9-7-13)21-18(25)22-17(24)12-5-4-11(2)15(19)10-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyRKRIIVCRLBFTHE-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.07
Rot. Bonds4

About 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17205200) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17205200
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC Name3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C18H18IN3O2S/c1-3-16(23)20-13-6-8-14(9-7-13)21-18(25)22-17(24)12-5-4-11(2)15(19)10-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25)
InChIKeyRKRIIVCRLBFTHE-UHFFFAOYSA-N
XLogP4.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.07
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

3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 54792329

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 17205200) is 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is RKRIIVCRLBFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c1-3-16(23)20-13-6-8-14(9-7-13)21-18(25)22-17(24)12-5-4-11(2)15(19)10-12/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 467.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17205200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).