2-[6-hydroxyhexyl(methyl)amino]propanethioamide

C10H22N2OS — CID 107703801

IUPAC2-[6-hydroxyhexyl(methyl)amino]propanethioamide
SMILESCC(C(N)=S)N(C)CCCCCCO
InChIInChI=1S/C10H22N2OS/c1-9(10(11)14)12(2)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,11,14)
InChIKeyPMRXBLZKDFYJTN-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.15
Rot. Bonds8

About 2-[6-hydroxyhexyl(methyl)amino]propanethioamide

2-[6-hydroxyhexyl(methyl)amino]propanethioamide (PubChem CID 107703801) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 2-[6-hydroxyhexyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name2-[6-hydroxyhexyl(methyl)amino]propanethioamide
PubChem CID107703801
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name2-[6-hydroxyhexyl(methyl)amino]propanethioamide
SMILESCC(C(N)=S)N(C)CCCCCCO
InChIInChI=1S/C10H22N2OS/c1-9(10(11)14)12(2)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,11,14)
InChIKeyPMRXBLZKDFYJTN-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-hydroxypentyl(methyl)amino]propanoate
CID 103768211
3-[ethyl(5-hydroxypentyl)amino]-2-methylpropanethioamide
CID 62228669
3-[5-hydroxypentyl(methyl)amino]butanenitrile
CID 63223622
5-[(3-amino-1,1,1-trifluorobutan-2-yl)-methylamino]pentan-1-ol
CID 107198399
3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-N-methylpropanamide
CID 62324423
3-[decyl(methyl)amino]butanethioamide
CID 63512531
5-[1-aminobutan-2-yl(methyl)amino]pentan-1-ol
CID 107198475
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
3-[5-hydroxypentyl(methyl)amino]-2-methylbutanehydrazide
CID 107206484
3-[5-hydroxypentyl(methyl)amino]-2-methylpropanamide
CID 107204205
2-[dodecyl(methyl)amino]-N'-hydroxypropanimidamide
CID 76997749

Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxyhexyl(methyl)amino]propanethioamide?
The IUPAC name of 2-[6-hydroxyhexyl(methyl)amino]propanethioamide (CID 107703801) is 2-[6-hydroxyhexyl(methyl)amino]propanethioamide.
What is the SMILES notation for 2-[6-hydroxyhexyl(methyl)amino]propanethioamide?
The canonical SMILES for 2-[6-hydroxyhexyl(methyl)amino]propanethioamide is CC(C(N)=S)N(C)CCCCCCO.
What is the InChIKey of 2-[6-hydroxyhexyl(methyl)amino]propanethioamide?
The InChIKey is PMRXBLZKDFYJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-9(10(11)14)12(2)7-5-3-4-6-8-13/h9,13H,3-8H2,1-2H3,(H2,11,14).
What are the key properties of 2-[6-hydroxyhexyl(methyl)amino]propanethioamide?
2-[6-hydroxyhexyl(methyl)amino]propanethioamide has a molecular weight of 218.37 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxyhexyl(methyl)amino]propanethioamide is sourced from PubChem (CID 107703801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).