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

C22H26IN3O2S — CID 17196497

IUPACN-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C22H26IN3O2S/c1-4-12-26(13-5-2)21(28)16-8-10-18(11-9-16)24-22(29)25-20(27)17-7-6-15(3)19(23)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,27,29)
InChIKeyBJJPRULTVLUOAK-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.99
Rot. Bonds7

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

N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 17196497) has the molecular formula C22H26IN3O2S and a molecular weight of 523.44 g/mol. Its IUPAC name is N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID17196497
Molecular FormulaC22H26IN3O2S
Molecular Weight523.44 g/mol
Exact Mass523.08
IUPAC NameN-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C22H26IN3O2S/c1-4-12-26(13-5-2)21(28)16-8-10-18(11-9-16)24-22(29)25-20(27)17-7-6-15(3)19(23)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,27,29)
InChIKeyBJJPRULTVLUOAK-UHFFFAOYSA-N
XLogP4.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.99
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

3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 17196497) is N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is BJJPRULTVLUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O2S/c1-4-12-26(13-5-2)21(28)16-8-10-18(11-9-16)24-22(29)25-20(27)17-7-6-15(3)19(23)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,27,29).
What are the key properties of N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 523.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 17196497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).