3,5-bis(ethylcarbamothioylamino)benzoic acid

C13H18N4O2S2 — CID 91687121

IUPAC3,5-bis(ethylcarbamothioylamino)benzoic acid
SMILESCCNC(=S)Nc1cc(NC(=S)NCC)cc(C(=O)O)c1
InChIInChI=1S/C13H18N4O2S2/c1-3-14-12(20)16-9-5-8(11(18)19)6-10(7-9)17-13(21)15-4-2/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21)
InChIKeyYARDUAGTQGJCSE-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.00
Rot. Bonds5

About 3,5-bis(ethylcarbamothioylamino)benzoic acid

3,5-bis(ethylcarbamothioylamino)benzoic acid (PubChem CID 91687121) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3,5-bis(ethylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(ethylcarbamothioylamino)benzoic acid
PubChem CID91687121
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name3,5-bis(ethylcarbamothioylamino)benzoic acid
SMILESCCNC(=S)Nc1cc(NC(=S)NCC)cc(C(=O)O)c1
InChIInChI=1S/C13H18N4O2S2/c1-3-14-12(20)16-9-5-8(11(18)19)6-10(7-9)17-13(21)15-4-2/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21)
InChIKeyYARDUAGTQGJCSE-UHFFFAOYSA-N
XLogP2.00
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687117
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
1-(4-amino-3,5-dichlorophenyl)-3-ethylthiourea
CID 8625286
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
CID 91687112
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(ethylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,5-bis(ethylcarbamothioylamino)benzoic acid (CID 91687121) is 3,5-bis(ethylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(ethylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,5-bis(ethylcarbamothioylamino)benzoic acid is CCNC(=S)Nc1cc(NC(=S)NCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(ethylcarbamothioylamino)benzoic acid?
The InChIKey is YARDUAGTQGJCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-14-12(20)16-9-5-8(11(18)19)6-10(7-9)17-13(21)15-4-2/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21).
What are the key properties of 3,5-bis(ethylcarbamothioylamino)benzoic acid?
3,5-bis(ethylcarbamothioylamino)benzoic acid has a molecular weight of 326.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(ethylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91687121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).