N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide

C12H22N2O2S — CID 118143471

IUPACN-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide
SMILESC=CC(=O)NCCCNC(=O)CCCCCS
InChIInChI=1S/C12H22N2O2S/c1-2-11(15)13-8-6-9-14-12(16)7-4-3-5-10-17/h2,17H,1,3-10H2,(H,13,15)(H,14,16)
InChIKeyRMIDTYLIZVMAEH-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.29
Rot. Bonds10

About N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide

N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide (PubChem CID 118143471) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide.

Molecular Properties

Compound NameN-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide
PubChem CID118143471
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide
SMILESC=CC(=O)NCCCNC(=O)CCCCCS
InChIInChI=1S/C12H22N2O2S/c1-2-11(15)13-8-6-9-14-12(16)7-4-3-5-10-17/h2,17H,1,3-10H2,(H,13,15)(H,14,16)
InChIKeyRMIDTYLIZVMAEH-UHFFFAOYSA-N
XLogP1.29
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(prop-2-enoylamino)-N-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 166503839
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-hexyl-8-sulfanyloctanamide
CID 101094845
N-(5-sulfanylpentyl)hexanamide
CID 178061899
N-pentyl-11-sulfanylundecanamide
CID 102272005
6-amino-N-(4-sulfanylbutyl)hexanamide
CID 162689311
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
CID 131887558
CID 131887558
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935

Frequently Asked Questions

What is the IUPAC name of N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide?
The IUPAC name of N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide (CID 118143471) is N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide.
What is the SMILES notation for N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide?
The canonical SMILES for N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide is C=CC(=O)NCCCNC(=O)CCCCCS.
What is the InChIKey of N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide?
The InChIKey is RMIDTYLIZVMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-11(15)13-8-6-9-14-12(16)7-4-3-5-10-17/h2,17H,1,3-10H2,(H,13,15)(H,14,16).
What are the key properties of N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide?
N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide has a molecular weight of 258.39 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide is sourced from PubChem (CID 118143471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).