N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide

C20H22IN3O2S — CID 3344527

IUPACN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1I
InChIInChI=1S/C20H22IN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27)
InChIKeyAXHDWMDAXQPZNJ-UHFFFAOYSA-N
MW495.39 g/mol
LogP3.85
Rot. Bonds2

About N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 3344527) has the molecular formula C20H22IN3O2S and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID3344527
Molecular FormulaC20H22IN3O2S
Molecular Weight495.39 g/mol
Exact Mass495.05
IUPAC NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1I
InChIInChI=1S/C20H22IN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27)
InChIKeyAXHDWMDAXQPZNJ-UHFFFAOYSA-N
XLogP3.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 3339263
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233

Frequently Asked Questions

What is the IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide (CID 3344527) is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1I.
What is the InChIKey of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is AXHDWMDAXQPZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O2S/c1-12-5-6-14(11-16(12)21)17(25)22-19(27)24-23-18(26)13-7-9-15(10-8-13)20(2,3)4/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,27).
What are the key properties of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 495.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 3344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).