2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide

C12H26N2O2S — CID 114171847

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNCCSCCCO
InChIInChI=1S/C12H26N2O2S/c1-3-5-11(2)14-12(16)10-13-6-9-17-8-4-7-15/h11,13,15H,3-10H2,1-2H3,(H,14,16)
InChIKeyBGQHMFQFFZTPNX-UHFFFAOYSA-N
MW262.42 g/mol
LogP1.00
Rot. Bonds11

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide (PubChem CID 114171847) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide
PubChem CID114171847
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNCCSCCCO
InChIInChI=1S/C12H26N2O2S/c1-3-5-11(2)14-12(16)10-13-6-9-17-8-4-7-15/h11,13,15H,3-10H2,1-2H3,(H,14,16)
InChIKeyBGQHMFQFFZTPNX-UHFFFAOYSA-N
XLogP1.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetamide
CID 106310465
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-propan-2-ylpropanamide
CID 106310415
2-(3-hydroxybutylamino)-N-pentan-2-ylacetamide
CID 64911612
2-(ethylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 106310997
2-(4-methoxybutylamino)-N-pentan-2-ylacetamide
CID 60976896
2-(2-ethylsulfanylethylamino)-N-propan-2-ylacetamide
CID 104668411
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
N-butan-2-yl-2-(octylamino)acetamide
CID 78914360
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]hexanamide
CID 106310993
N-ethyl-2-[[2-oxo-2-(pentan-2-ylamino)ethyl]amino]acetamide
CID 60695403
N-butan-2-yl-2-(3-methylsulfanylpropylamino)acetamide
CID 63964905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide (CID 114171847) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CNCCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide?
The InChIKey is BGQHMFQFFZTPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-5-11(2)14-12(16)10-13-6-9-17-8-4-7-15/h11,13,15H,3-10H2,1-2H3,(H,14,16).
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide has a molecular weight of 262.42 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-pentan-2-ylacetamide is sourced from PubChem (CID 114171847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).