N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide

C12H24N2O4S3 — CID 86068374

IUPACN-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
SMILESCC(O)CNC(=O)C(S)CSCC(S)C(=O)NCC(C)O
InChIInChI=1S/C12H24N2O4S3/c1-7(15)3-13-11(17)9(19)5-21-6-10(20)12(18)14-4-8(2)16/h7-10,15-16,19-20H,3-6H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyZDXGLOCNOJZJKE-UHFFFAOYSA-N
MW356.54 g/mol
LogP-0.69
Rot. Bonds10

About N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide

N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide (PubChem CID 86068374) has the molecular formula C12H24N2O4S3 and a molecular weight of 356.54 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
PubChem CID86068374
Molecular FormulaC12H24N2O4S3
Molecular Weight356.54 g/mol
Exact Mass356.09
IUPAC NameN-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
SMILESCC(O)CNC(=O)C(S)CSCC(S)C(=O)NCC(C)O
InChIInChI=1S/C12H24N2O4S3/c1-7(15)3-13-11(17)9(19)5-21-6-10(20)12(18)14-4-8(2)16/h7-10,15-16,19-20H,3-6H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyZDXGLOCNOJZJKE-UHFFFAOYSA-N
XLogP-0.69
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The IUPAC name of N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide (CID 86068374) is N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide is CC(O)CNC(=O)C(S)CSCC(S)C(=O)NCC(C)O.
What is the InChIKey of N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The InChIKey is ZDXGLOCNOJZJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S3/c1-7(15)3-13-11(17)9(19)5-21-6-10(20)12(18)14-4-8(2)16/h7-10,15-16,19-20H,3-6H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide has a molecular weight of 356.54 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-3-[3-(2-hydroxypropylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide is sourced from PubChem (CID 86068374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).