1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione

C5H12N5S+ — CID 151304553

IUPAC1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione
SMILESCN(C)CCn1[nH]n[nH+]c1=S
InChIInChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)/p+1
InChIKeyODDAWJGQWOGBCX-UHFFFAOYSA-O
MW174.25 g/mol
LogP-0.68
Rot. Bonds3

About 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione

1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione (PubChem CID 151304553) has the molecular formula C5H12N5S+ and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione
PubChem CID151304553
Molecular FormulaC5H12N5S+
Molecular Weight174.25 g/mol
Exact Mass174.08
IUPAC Name1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione
SMILESCN(C)CCn1[nH]n[nH+]c1=S
InChIInChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)/p+1
InChIKeyODDAWJGQWOGBCX-UHFFFAOYSA-O
XLogP-0.68
TPSA50.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione (CID 151304553) is 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione is CN(C)CCn1[nH]n[nH+]c1=S.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione?
The InChIKey is ODDAWJGQWOGBCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)/p+1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione?
1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione has a molecular weight of 174.25 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2H-tetrazol-4-ium-5-thione is sourced from PubChem (CID 151304553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).