5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid

C18H17IN2O3S — CID 5172275

IUPAC5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1
InChIInChI=1S/C18H17IN2O3S/c1-10(2)11-3-5-12(6-4-11)16(22)21-18(25)20-15-8-7-13(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKeyYECXMBCQENGQPQ-UHFFFAOYSA-N
MW468.32 g/mol
LogP4.24
Rot. Bonds4

About 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid

5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 5172275) has the molecular formula C18H17IN2O3S and a molecular weight of 468.32 g/mol. Its IUPAC name is 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID5172275
Molecular FormulaC18H17IN2O3S
Molecular Weight468.32 g/mol
Exact Mass468.00
IUPAC Name5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1
InChIInChI=1S/C18H17IN2O3S/c1-10(2)11-3-5-12(6-4-11)16(22)21-18(25)20-15-8-7-13(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKeyYECXMBCQENGQPQ-UHFFFAOYSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 54.24
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

5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
5-chloro-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45433715
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
5-bromo-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45434078
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid (CID 5172275) is 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1.
What is the InChIKey of 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is YECXMBCQENGQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O3S/c1-10(2)11-3-5-12(6-4-11)16(22)21-18(25)20-15-8-7-13(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 468.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 5172275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).