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

C24H22IN3O3S — CID 4941693

IUPACN-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C24H22IN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyHIEWUMMVAWNRDA-UHFFFAOYSA-N
MW559.43 g/mol
LogP5.38
Rot. Bonds6

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

N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 4941693) has the molecular formula C24H22IN3O3S and a molecular weight of 559.43 g/mol. Its IUPAC name is N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID4941693
Molecular FormulaC24H22IN3O3S
Molecular Weight559.43 g/mol
Exact Mass559.04
IUPAC NameN-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C24H22IN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyHIEWUMMVAWNRDA-UHFFFAOYSA-N
XLogP5.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.43
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 22782999
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 4941693) is N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is HIEWUMMVAWNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 559.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 4941693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).