2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

C21H22I2N2O4S — CID 3251566

IUPAC2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1
InChIInChI=1S/C21H22I2N2O4S/c1-2-3-4-5-10-29-15-8-6-13(7-9-15)19(26)25-21(30)24-18-16(20(27)28)11-14(22)12-17(18)23/h6-9,11-12H,2-5,10H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyDAYIUYVQTQNHFS-UHFFFAOYSA-N
MW652.29 g/mol
LogP5.68
Rot. Bonds9

About 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (PubChem CID 3251566) has the molecular formula C21H22I2N2O4S and a molecular weight of 652.29 g/mol. Its IUPAC name is 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
PubChem CID3251566
Molecular FormulaC21H22I2N2O4S
Molecular Weight652.29 g/mol
Exact Mass651.94
IUPAC Name2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1
InChIInChI=1S/C21H22I2N2O4S/c1-2-3-4-5-10-29-15-8-6-13(7-9-15)19(26)25-21(30)24-18-16(20(27)28)11-14(22)12-17(18)23/h6-9,11-12H,2-5,10H2,1H3,(H,27,28)(H2,24,25,26,30)
InChIKeyDAYIUYVQTQNHFS-UHFFFAOYSA-N
XLogP5.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.29
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-hexoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934590
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (CID 3251566) is 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The canonical SMILES for 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is CCCCCCOc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The InChIKey is DAYIUYVQTQNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22I2N2O4S/c1-2-3-4-5-10-29-15-8-6-13(7-9-15)19(26)25-21(30)24-18-16(20(27)28)11-14(22)12-17(18)23/h6-9,11-12H,2-5,10H2,1H3,(H,27,28)(H2,24,25,26,30).
What are the key properties of 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid has a molecular weight of 652.29 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is sourced from PubChem (CID 3251566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).