N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C18H18IN3O2S — CID 4949588

IUPACN-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C18H18IN3O2S/c1-3-20-17(24)13-6-4-5-7-15(13)21-18(25)22-16(23)12-9-8-11(2)14(19)10-12/h4-10H,3H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyZWMVZOFKMUIBQC-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.48
Rot. Bonds4

About N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 4949588) has the molecular formula C18H18IN3O2S and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID4949588
Molecular FormulaC18H18IN3O2S
Molecular Weight467.33 g/mol
Exact Mass467.02
IUPAC NameN-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C18H18IN3O2S/c1-3-20-17(24)13-6-4-5-7-15(13)21-18(25)22-16(23)12-9-8-11(2)14(19)10-12/h4-10H,3H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyZWMVZOFKMUIBQC-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
3-iodo-4-methyl-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 4945980
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
N-[2-(butylcarbamoyl)phenyl]-3-iodo-4-methylbenzamide
CID 17149351
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-[2-(ethylcarbamoyl)phenyl]-3-iodo-4-methoxybenzamide
CID 4949371
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 4949588) is N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1.
What is the InChIKey of N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is ZWMVZOFKMUIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O2S/c1-3-20-17(24)13-6-4-5-7-15(13)21-18(25)22-16(23)12-9-8-11(2)14(19)10-12/h4-10H,3H2,1-2H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 467.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 4949588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).