N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine

C6H12N3S+ — CID 22960008

IUPACN,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCc1sc(N(C)C)n[n+]1C
InChIInChI=1S/C6H12N3S/c1-5-9(4)7-6(10-5)8(2)3/h1-4H3/q+1
InChIKeyBYYZHXOGJAMIHO-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.34
Rot. Bonds1

About N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine

N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 22960008) has the molecular formula C6H12N3S+ and a molecular weight of 158.25 g/mol. Its IUPAC name is N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound NameN,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID22960008
Molecular FormulaC6H12N3S+
Molecular Weight158.25 g/mol
Exact Mass158.07
IUPAC NameN,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCc1sc(N(C)C)n[n+]1C
InChIInChI=1S/C6H12N3S/c1-5-9(4)7-6(10-5)8(2)3/h1-4H3/q+1
InChIKeyBYYZHXOGJAMIHO-UHFFFAOYSA-N
XLogP0.34
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine (CID 22960008) is N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine is Cc1sc(N(C)C)n[n+]1C.
What is the InChIKey of N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is BYYZHXOGJAMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3S/c1-5-9(4)7-6(10-5)8(2)3/h1-4H3/q+1.
What are the key properties of N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine?
N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 158.25 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4,5-tetramethyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 22960008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).