5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile

C6H10N5S+ — CID 54103331

IUPAC5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile
SMILESCCN(C)[n+]1nc(C#N)sc1N
InChIInChI=1S/C6H9N5S/c1-3-10(2)11-6(8)12-5(4-7)9-11/h8H,3H2,1-2H3/p+1
InChIKeyNCAVMYXAKOKKSI-UHFFFAOYSA-O
MW184.25 g/mol
LogP-0.53
Rot. Bonds2

About 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile

5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile (PubChem CID 54103331) has the molecular formula C6H10N5S+ and a molecular weight of 184.25 g/mol. Its IUPAC name is 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile
PubChem CID54103331
Molecular FormulaC6H10N5S+
Molecular Weight184.25 g/mol
Exact Mass184.07
IUPAC Name5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile
SMILESCCN(C)[n+]1nc(C#N)sc1N
InChIInChI=1S/C6H9N5S/c1-3-10(2)11-6(8)12-5(4-7)9-11/h8H,3H2,1-2H3/p+1
InChIKeyNCAVMYXAKOKKSI-UHFFFAOYSA-O
XLogP-0.53
TPSA69.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile?
The IUPAC name of 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile (CID 54103331) is 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile.
What is the SMILES notation for 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile?
The canonical SMILES for 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile is CCN(C)[n+]1nc(C#N)sc1N.
What is the InChIKey of 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile?
The InChIKey is NCAVMYXAKOKKSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N5S/c1-3-10(2)11-6(8)12-5(4-7)9-11/h8H,3H2,1-2H3/p+1.
What are the key properties of 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile?
5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile has a molecular weight of 184.25 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[ethyl(methyl)amino]-1,3,4-thiadiazol-4-ium-2-carbonitrile is sourced from PubChem (CID 54103331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).