2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid

C12H11ClI2N2O3S — CID 5193315

IUPAC2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
SMILESO=C(CCCCl)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C12H11ClI2N2O3S/c13-3-1-2-9(18)16-12(21)17-10-7(11(19)20)4-6(14)5-8(10)15/h4-5H,1-3H2,(H,19,20)(H2,16,17,18,21)
InChIKeyJGMSKFXEWSGQSV-UHFFFAOYSA-N
MW552.56 g/mol
LogP3.43
Rot. Bonds5

About 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid

2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid (PubChem CID 5193315) has the molecular formula C12H11ClI2N2O3S and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
PubChem CID5193315
Molecular FormulaC12H11ClI2N2O3S
Molecular Weight552.56 g/mol
Exact Mass551.83
IUPAC Name2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
SMILESO=C(CCCCl)NC(=S)Nc1c(I)cc(I)cc1C(=O)O
InChIInChI=1S/C12H11ClI2N2O3S/c13-3-1-2-9(18)16-12(21)17-10-7(11(19)20)4-6(14)5-8(10)15/h4-5H,1-3H2,(H,19,20)(H2,16,17,18,21)
InChIKeyJGMSKFXEWSGQSV-UHFFFAOYSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
CID 4505326
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251566
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
CID 4659446

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid?
The IUPAC name of 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid (CID 5193315) is 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid?
The canonical SMILES for 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid is O=C(CCCCl)NC(=S)Nc1c(I)cc(I)cc1C(=O)O.
What is the InChIKey of 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid?
The InChIKey is JGMSKFXEWSGQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClI2N2O3S/c13-3-1-2-9(18)16-12(21)17-10-7(11(19)20)4-6(14)5-8(10)15/h4-5H,1-3H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid?
2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid has a molecular weight of 552.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid is sourced from PubChem (CID 5193315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).