dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium

C10H18N3OS+ — CID 130225568

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CSC#N
InChIInChI=1S/C10H17N3OS/c1-4-10(14)12-6-5-7-13(2,3)9-15-8-11/h4H,1,5-7,9H2,2-3H3/p+1
InChIKeyZKQMCIYZALCILX-UHFFFAOYSA-O
MW228.34 g/mol
LogP0.93
Rot. Bonds7

About dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium

dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium (PubChem CID 130225568) has the molecular formula C10H18N3OS+ and a molecular weight of 228.34 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
PubChem CID130225568
Molecular FormulaC10H18N3OS+
Molecular Weight228.34 g/mol
Exact Mass228.12
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CSC#N
InChIInChI=1S/C10H17N3OS/c1-4-10(14)12-6-5-7-13(2,3)9-15-8-11/h4H,1,5-7,9H2,2-3H3/p+1
InChIKeyZKQMCIYZALCILX-UHFFFAOYSA-O
XLogP0.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium (CID 130225568) is dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium is C=CC(=O)NCCC[N+](C)(C)CSC#N.
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium?
The InChIKey is ZKQMCIYZALCILX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N3OS/c1-4-10(14)12-6-5-7-13(2,3)9-15-8-11/h4H,1,5-7,9H2,2-3H3/p+1.
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium?
dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium has a molecular weight of 228.34 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium is sourced from PubChem (CID 130225568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).