2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid

C19H19IN2O4S — CID 5172284

IUPAC2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1
InChIInChI=1S/C19H19IN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-8-7-13(20)10-15(16)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyVAVQYIFAWXZKRF-UHFFFAOYSA-N
MW498.34 g/mol
LogP4.29
Rot. Bonds6

About 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid (PubChem CID 5172284) has the molecular formula C19H19IN2O4S and a molecular weight of 498.34 g/mol. Its IUPAC name is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
PubChem CID5172284
Molecular FormulaC19H19IN2O4S
Molecular Weight498.34 g/mol
Exact Mass498.01
IUPAC Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1
InChIInChI=1S/C19H19IN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-8-7-13(20)10-15(16)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyVAVQYIFAWXZKRF-UHFFFAOYSA-N
XLogP4.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
CID 1396521
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid (CID 5172284) is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1.
What is the InChIKey of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The InChIKey is VAVQYIFAWXZKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-16-8-7-13(20)10-15(16)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid?
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid has a molecular weight of 498.34 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid is sourced from PubChem (CID 5172284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).