N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine

C8H13N4S+ — CID 20721802

IUPACN-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILES[C-]#[N+]CCN(C)c1n[n+](C)c(C)s1
InChIInChI=1S/C8H13N4S/c1-7-12(4)10-8(13-7)11(3)6-5-9-2/h5-6H2,1,3-4H3/q+1
InChIKeyUCFULXHFOWBDBT-UHFFFAOYSA-N
MW197.29 g/mol
LogP0.63
Rot. Bonds3

About N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine

N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 20721802) has the molecular formula C8H13N4S+ and a molecular weight of 197.29 g/mol. Its IUPAC name is N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound NameN-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID20721802
Molecular FormulaC8H13N4S+
Molecular Weight197.29 g/mol
Exact Mass197.09
IUPAC NameN-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILES[C-]#[N+]CCN(C)c1n[n+](C)c(C)s1
InChIInChI=1S/C8H13N4S/c1-7-12(4)10-8(13-7)11(3)6-5-9-2/h5-6H2,1,3-4H3/q+1
InChIKeyUCFULXHFOWBDBT-UHFFFAOYSA-N
XLogP0.63
TPSA24.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine (CID 20721802) is N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine is [C-]#[N+]CCN(C)c1n[n+](C)c(C)s1.
What is the InChIKey of N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is UCFULXHFOWBDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4S/c1-7-12(4)10-8(13-7)11(3)6-5-9-2/h5-6H2,1,3-4H3/q+1.
What are the key properties of N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine?
N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 197.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)-N,4,5-trimethyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 20721802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).