N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide

C16H32N2O2S — CID 588868

IUPACN-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide
SMILESCCCCCCNC(=O)CSCC(=O)NCCCCCC
InChIInChI=1S/C16H32N2O2S/c1-3-5-7-9-11-17-15(19)13-21-14-16(20)18-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOSJLHACWMHPGGT-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.11
Rot. Bonds14

About N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide

N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide (PubChem CID 588868) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide
PubChem CID588868
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC NameN-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide
SMILESCCCCCCNC(=O)CSCC(=O)NCCCCCC
InChIInChI=1S/C16H32N2O2S/c1-3-5-7-9-11-17-15(19)13-21-14-16(20)18-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOSJLHACWMHPGGT-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide (CID 588868) is N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide is CCCCCCNC(=O)CSCC(=O)NCCCCCC.
What is the InChIKey of N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is OSJLHACWMHPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-3-5-7-9-11-17-15(19)13-21-14-16(20)18-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide?
N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 316.51 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[2-(hexylamino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 588868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).