6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid

C10H20N2O3S2 — CID 89007980

IUPAC6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid
SMILESO=C(S)NCCCCCCNC(=O)SCCO
InChIInChI=1S/C10H20N2O3S2/c13-7-8-17-10(15)12-6-4-2-1-3-5-11-9(14)16/h13H,1-8H2,(H,12,15)(H2,11,14,16)
InChIKeyVRZHQPKHTMEULH-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.62
Rot. Bonds9

About 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid

6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid (PubChem CID 89007980) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid.

Molecular Properties

Compound Name6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid
PubChem CID89007980
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid
SMILESO=C(S)NCCCCCCNC(=O)SCCO
InChIInChI=1S/C10H20N2O3S2/c13-7-8-17-10(15)12-6-4-2-1-3-5-11-9(14)16/h13H,1-8H2,(H,12,15)(H2,11,14,16)
InChIKeyVRZHQPKHTMEULH-UHFFFAOYSA-N
XLogP1.62
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-[5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]pentyl]acetamide
CID 20756417
S-(2-Hydroxyethyl) cyclohexylcarbamothioate
CID 57300522
S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-(methylamino)hexyl]carbamothioate
CID 59593700
S-(2-hydroxyethyl) N-pentylcarbamothioate
CID 90941646

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid?
The IUPAC name of 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid (CID 89007980) is 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid.
What is the SMILES notation for 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid?
The canonical SMILES for 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid is O=C(S)NCCCCCCNC(=O)SCCO.
What is the InChIKey of 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid?
The InChIKey is VRZHQPKHTMEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c13-7-8-17-10(15)12-6-4-2-1-3-5-11-9(14)16/h13H,1-8H2,(H,12,15)(H2,11,14,16).
What are the key properties of 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid?
6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid has a molecular weight of 280.41 g/mol, XLogP of 1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylsulfanylcarbonylamino)hexylcarbamothioic S-acid is sourced from PubChem (CID 89007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).