4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid

C22H24N2O4S4 — CID 164626070

IUPAC4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S4/c1-3-23(13-15-5-9-17(10-6-15)19(25)26)21(29)31-32-22(30)24(4-2)14-16-7-11-18(12-8-16)20(27)28/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCZHUIHXXAJKBKY-UHFFFAOYSA-N
MW508.71 g/mol
LogP5.38
Rot. Bonds8

About 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid

4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid (PubChem CID 164626070) has the molecular formula C22H24N2O4S4 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid
PubChem CID164626070
Molecular FormulaC22H24N2O4S4
Molecular Weight508.71 g/mol
Exact Mass508.06
IUPAC Name4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S4/c1-3-23(13-15-5-9-17(10-6-15)19(25)26)21(29)31-32-22(30)24(4-2)14-16-7-11-18(12-8-16)20(27)28/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCZHUIHXXAJKBKY-UHFFFAOYSA-N
XLogP5.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid (CID 164626070) is 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid?
The InChIKey is CZHUIHXXAJKBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S4/c1-3-23(13-15-5-9-17(10-6-15)19(25)26)21(29)31-32-22(30)24(4-2)14-16-7-11-18(12-8-16)20(27)28/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid?
4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid has a molecular weight of 508.71 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(4-carboxyphenyl)methyl-ethylcarbamothioyl]disulfanyl]carbothioyl-ethylamino]methyl]benzoic acid is sourced from PubChem (CID 164626070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).