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

C20H22IN3O3S — CID 3339263

IUPACN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1I
InChIInChI=1S/C20H22IN3O3S/c1-20(2,3)14-8-5-12(6-9-14)18(26)23-24-19(28)22-17(25)13-7-10-16(27-4)15(21)11-13/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyICCGOXGESINMEG-UHFFFAOYSA-N
MW511.39 g/mol
LogP3.55
Rot. Bonds3

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

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 3339263) has the molecular formula C20H22IN3O3S and a molecular weight of 511.39 g/mol. Its IUPAC name is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID3339263
Molecular FormulaC20H22IN3O3S
Molecular Weight511.39 g/mol
Exact Mass511.04
IUPAC NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1I
InChIInChI=1S/C20H22IN3O3S/c1-20(2,3)14-8-5-12(6-9-14)18(26)23-24-19(28)22-17(25)13-7-10-16(27-4)15(21)11-13/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyICCGOXGESINMEG-UHFFFAOYSA-N
XLogP3.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3344527
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
N'-[2-(4-tert-butylphenoxy)propanoyl]-3-iodo-4-methoxybenzohydrazide
CID 17046488
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339

Frequently Asked Questions

What is the IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide (CID 3339263) is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is ICCGOXGESINMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3S/c1-20(2,3)14-8-5-12(6-9-14)18(26)23-24-19(28)22-17(25)13-7-10-16(27-4)15(21)11-13/h5-11H,1-4H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 511.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 3339263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).