N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide

C25H24IN3O2S — CID 17232445

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccccc3I)c2)cc1
InChIInChI=1S/C25H24IN3O2S/c1-25(2,3)17-13-11-16(12-14-17)22(30)27-18-7-6-8-19(15-18)28-24(32)29-23(31)20-9-4-5-10-21(20)26/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeySVFPKXNZJIFKLQ-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.97
Rot. Bonds4

About N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 17232445) has the molecular formula C25H24IN3O2S and a molecular weight of 557.46 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
PubChem CID17232445
Molecular FormulaC25H24IN3O2S
Molecular Weight557.46 g/mol
Exact Mass557.06
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccccc3I)c2)cc1
InChIInChI=1S/C25H24IN3O2S/c1-25(2,3)17-13-11-16(12-14-17)22(30)27-18-7-6-8-19(15-18)28-24(32)29-23(31)20-9-4-5-10-21(20)26/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32)
InChIKeySVFPKXNZJIFKLQ-UHFFFAOYSA-N
XLogP5.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.97
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

4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide (CID 17232445) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccccc3I)c2)cc1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is SVFPKXNZJIFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O2S/c1-25(2,3)17-13-11-16(12-14-17)22(30)27-18-7-6-8-19(15-18)28-24(32)29-23(31)20-9-4-5-10-21(20)26/h4-15H,1-3H3,(H,27,30)(H2,28,29,31,32).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 557.46 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 17232445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).