[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate

C11H24N2OS6 — CID 153348231

IUPAC[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(CSCCS)SCC(O)CSCCS
InChIInChI=1S/C11H24N2OS6/c12-11(13)20-8-10(7-18-4-2-16)19-6-9(14)5-17-3-1-15/h9-10,14-16H,1-8H2,(H3,12,13)
InChIKeyWXVZKRCFFBUYDT-UHFFFAOYSA-N
MW392.73 g/mol
LogP2.40
Rot. Bonds13

About [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate

[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate (PubChem CID 153348231) has the molecular formula C11H24N2OS6 and a molecular weight of 392.73 g/mol. Its IUPAC name is [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate
PubChem CID153348231
Molecular FormulaC11H24N2OS6
Molecular Weight392.73 g/mol
Exact Mass392.02
IUPAC Name[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(CSCCS)SCC(O)CSCCS
InChIInChI=1S/C11H24N2OS6/c12-11(13)20-8-10(7-18-4-2-16)19-6-9(14)5-17-3-1-15/h9-10,14-16H,1-8H2,(H3,12,13)
InChIKeyWXVZKRCFFBUYDT-UHFFFAOYSA-N
XLogP2.40
TPSA70.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064
2-[1-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-sulfanylpropan-2-yl]sulfanylethylthiourea
CID 175964697
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
1-(2-hydroxyethylsulfanyl)-3-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylpropan-2-ol;3-propylsulfanyl-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 158693477
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
2-(2,3-dihydroxypropylsulfanyl)ethanimidamide
CID 79681850
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
carbamimidoylsulfanylmethyl(chloromethyl)phosphinic acid
CID 4318478

Frequently Asked Questions

What is the IUPAC name of [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate?
The IUPAC name of [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate (CID 153348231) is [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate.
What is the SMILES notation for [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate?
The canonical SMILES for [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate is [H]/N=C(\N)SCC(CSCCS)SCC(O)CSCCS.
What is the InChIKey of [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate?
The InChIKey is WXVZKRCFFBUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS6/c12-11(13)20-8-10(7-18-4-2-16)19-6-9(14)5-17-3-1-15/h9-10,14-16H,1-8H2,(H3,12,13).
What are the key properties of [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate?
[2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate has a molecular weight of 392.73 g/mol, XLogP of 2.40, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-hydroxy-3-(2-sulfanylethylsulfanyl)propyl]sulfanyl-3-(2-sulfanylethylsulfanyl)propyl] carbamimidothioate is sourced from PubChem (CID 153348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).