potassium N,N-bis(3-hydroxypropyl)carbamodithioate

C7H14KNO2S2 — CID 169087773

IUPACpotassium N,N-bis(3-hydroxypropyl)carbamodithioate
SMILESOCCCN(CCCO)C(=S)[S-].[K+]
InChIInChI=1S/C7H15NO2S2.K/c9-5-1-3-8(7(11)12)4-2-6-10;/h9-10H,1-6H2,(H,11,12);/q;+1/p-1
InChIKeyFVBRCCLORPTSET-UHFFFAOYSA-M
MW247.43 g/mol
LogP-3.11
Rot. Bonds6

About potassium N,N-bis(3-hydroxypropyl)carbamodithioate

potassium N,N-bis(3-hydroxypropyl)carbamodithioate (PubChem CID 169087773) has the molecular formula C7H14KNO2S2 and a molecular weight of 247.43 g/mol. Its IUPAC name is potassium N,N-bis(3-hydroxypropyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N,N-bis(3-hydroxypropyl)carbamodithioate
PubChem CID169087773
Molecular FormulaC7H14KNO2S2
Molecular Weight247.43 g/mol
Exact Mass247.01
IUPAC Namepotassium N,N-bis(3-hydroxypropyl)carbamodithioate
SMILESOCCCN(CCCO)C(=S)[S-].[K+]
InChIInChI=1S/C7H15NO2S2.K/c9-5-1-3-8(7(11)12)4-2-6-10;/h9-10H,1-6H2,(H,11,12);/q;+1/p-1
InChIKeyFVBRCCLORPTSET-UHFFFAOYSA-M
XLogP-3.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 5-3.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-bis(2-hydroxyethyl)carbamodithioate
CID 4524302
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
CID 22164562
CID 22164562
2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide
CID 171384810
sodium N,N-dihexylcarbamodithioate
CID 23671974
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of potassium N,N-bis(3-hydroxypropyl)carbamodithioate?
The IUPAC name of potassium N,N-bis(3-hydroxypropyl)carbamodithioate (CID 169087773) is potassium N,N-bis(3-hydroxypropyl)carbamodithioate.
What is the SMILES notation for potassium N,N-bis(3-hydroxypropyl)carbamodithioate?
The canonical SMILES for potassium N,N-bis(3-hydroxypropyl)carbamodithioate is OCCCN(CCCO)C(=S)[S-].[K+].
What is the InChIKey of potassium N,N-bis(3-hydroxypropyl)carbamodithioate?
The InChIKey is FVBRCCLORPTSET-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO2S2.K/c9-5-1-3-8(7(11)12)4-2-6-10;/h9-10H,1-6H2,(H,11,12);/q;+1/p-1.
What are the key properties of potassium N,N-bis(3-hydroxypropyl)carbamodithioate?
potassium N,N-bis(3-hydroxypropyl)carbamodithioate has a molecular weight of 247.43 g/mol, XLogP of -3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N,N-bis(3-hydroxypropyl)carbamodithioate is sourced from PubChem (CID 169087773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).