sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate

C14H20NNaO5S2 — CID 23664992

IUPACsodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate
SMILESOCC(O)C(O)C(O)C(O)CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIInChI=1S/C14H21NO5S2.Na/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9;/h1-5,10-13,16-20H,6-8H2,(H,21,22);/q;+1/p-1
InChIKeyBKOVQKBWCURYNR-UHFFFAOYSA-M
MW369.44 g/mol
LogP-4.24
Rot. Bonds8

About sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate

sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate (PubChem CID 23664992) has the molecular formula C14H20NNaO5S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate.

Molecular Properties

Compound Namesodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate
PubChem CID23664992
Molecular FormulaC14H20NNaO5S2
Molecular Weight369.44 g/mol
Exact Mass369.07
IUPAC Namesodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate
SMILESOCC(O)C(O)C(O)C(O)CN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIInChI=1S/C14H21NO5S2.Na/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9;/h1-5,10-13,16-20H,6-8H2,(H,21,22);/q;+1/p-1
InChIKeyBKOVQKBWCURYNR-UHFFFAOYSA-M
XLogP-4.24
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-4.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586
1-[benzyl(methyl)amino]-5-methylhexane-2,3,4-triol
CID 153440075
(2S,3S,4R)-5,5-bis(benzylsulfanyl)pentane-1,2,3,4-tetrol
CID 11111703
(2R,3R,4R,5S)-24-phenyltetracosane-1,2,3,4,5,6-hexol
CID 142718229
1,1-dibenzylthiourea
CID 3517261
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964

Frequently Asked Questions

What is the IUPAC name of sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate?
The IUPAC name of sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate (CID 23664992) is sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate.
What is the SMILES notation for sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate?
The canonical SMILES for sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate is OCC(O)C(O)C(O)C(O)CN(Cc1ccccc1)C(=S)[S-].[Na+].
What is the InChIKey of sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate?
The InChIKey is BKOVQKBWCURYNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO5S2.Na/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9;/h1-5,10-13,16-20H,6-8H2,(H,21,22);/q;+1/p-1.
What are the key properties of sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate?
sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate has a molecular weight of 369.44 g/mol, XLogP of -4.24, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate is sourced from PubChem (CID 23664992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).