3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid

C24H33N5O3S5 — CID 3036922

IUPAC3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)N(CCNC(=S)NCc1ccccc1)CCNC(=S)NCc1ccccc1
InChIInChI=1S/C24H33N5O3S5/c30-37(31,32)17-7-16-36-24(35)29(14-12-25-22(33)27-18-20-8-3-1-4-9-20)15-13-26-23(34)28-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H2,25,27,33)(H2,26,28,34)(H,30,31,32)
InChIKeyMEKQYCXNAHUPCW-UHFFFAOYSA-N
MW599.90 g/mol
LogP2.91
Rot. Bonds14

About 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid

3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid (PubChem CID 3036922) has the molecular formula C24H33N5O3S5 and a molecular weight of 599.90 g/mol. Its IUPAC name is 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid
PubChem CID3036922
Molecular FormulaC24H33N5O3S5
Molecular Weight599.90 g/mol
Exact Mass599.12
IUPAC Name3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)N(CCNC(=S)NCc1ccccc1)CCNC(=S)NCc1ccccc1
InChIInChI=1S/C24H33N5O3S5/c30-37(31,32)17-7-16-36-24(35)29(14-12-25-22(33)27-18-20-8-3-1-4-9-20)15-13-26-23(34)28-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H2,25,27,33)(H2,26,28,34)(H,30,31,32)
InChIKeyMEKQYCXNAHUPCW-UHFFFAOYSA-N
XLogP2.91
TPSA105.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.90
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid (CID 3036922) is 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid is O=S(=O)(O)CCCSC(=S)N(CCNC(=S)NCc1ccccc1)CCNC(=S)NCc1ccccc1.
What is the InChIKey of 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid?
The InChIKey is MEKQYCXNAHUPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S5/c30-37(31,32)17-7-16-36-24(35)29(14-12-25-22(33)27-18-20-8-3-1-4-9-20)15-13-26-23(34)28-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H2,25,27,33)(H2,26,28,34)(H,30,31,32).
What are the key properties of 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid?
3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid has a molecular weight of 599.90 g/mol, XLogP of 2.91, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 3036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).