5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid

C11H12N2O4S — CID 91687117

IUPAC5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid
SMILESCCNC(=S)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S/c1-2-12-11(18)13-8-4-6(9(14)15)3-7(5-8)10(16)17/h3-5H,2H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyZGNXYDQBLTTYIA-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.39
Rot. Bonds4

About 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid

5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid (PubChem CID 91687117) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid
PubChem CID91687117
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid
SMILESCCNC(=S)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S/c1-2-12-11(18)13-8-4-6(9(14)15)3-7(5-8)10(16)17/h3-5H,2H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyZGNXYDQBLTTYIA-UHFFFAOYSA-N
XLogP1.39
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(ethylcarbamothioylamino)benzoic acid
CID 91687121
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
1-(4-amino-3,5-dichlorophenyl)-3-ethylthiourea
CID 8625286
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687112
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662

Frequently Asked Questions

What is the IUPAC name of 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid (CID 91687117) is 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid is CCNC(=S)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is ZGNXYDQBLTTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-12-11(18)13-8-4-6(9(14)15)3-7(5-8)10(16)17/h3-5H,2H2,1H3,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91687117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).