2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide

C14H28N2O5S — CID 171384810

IUPAC2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide
SMILESO=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO
InChIInChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2
InChIKeyILJZKEHOGIUQBQ-UHFFFAOYSA-N
MW336.45 g/mol
LogP-1.03
Rot. Bonds12

About 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide

2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide (PubChem CID 171384810) has the molecular formula C14H28N2O5S and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide
PubChem CID171384810
Molecular FormulaC14H28N2O5S
Molecular Weight336.45 g/mol
Exact Mass336.17
IUPAC Name2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide
SMILESO=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO
InChIInChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2
InChIKeyILJZKEHOGIUQBQ-UHFFFAOYSA-N
XLogP-1.03
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium N,N-bis(3-hydroxypropyl)carbamodithioate
CID 169087773
1,1,3-tris(hydroxymethyl)-3-(3-hydroxypropyl)urea
CID 175507272
N-ethyl-N-(3-hydroxypropyl)cycloheptanecarboxamide
CID 115771846
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
N-butyl-N',N'-bis(2-hydroxyethyl)-N-propyloxamide
CID 108509852
N-ethyl-4,4-difluoro-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 113340557
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
N-ethyl-N-(3-hydroxypropyl)cyclopent-3-ene-1-carboxamide
CID 115771738
3-[3-hydroxypropyl(propanoyl)amino]propanoic acid
CID 82323236
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
CID 18787706
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
2-bromo-N-ethyl-N-(3-hydroxypropyl)-2-methylpropanamide
CID 114329142

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide (CID 171384810) is 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide is O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO.
What is the InChIKey of 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide?
The InChIKey is ILJZKEHOGIUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2.
What are the key properties of 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide?
2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide has a molecular weight of 336.45 g/mol, XLogP of -1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-hydroxypropyl)amino]-N,N-bis(3-hydroxypropyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 171384810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).