1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione

C5H12N6S — CID 170169414

IUPAC1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione
SMILESCNC(Cn1[nH]nnc1=S)NC
InChIInChI=1S/C5H12N6S/c1-6-4(7-2)3-11-5(12)8-9-10-11/h4,6-7H,3H2,1-2H3,(H,8,10,12)
InChIKeyWIWPGSNZGOALSJ-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.90
Rot. Bonds4

About 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione

1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione (PubChem CID 170169414) has the molecular formula C5H12N6S and a molecular weight of 188.26 g/mol. Its IUPAC name is 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione
PubChem CID170169414
Molecular FormulaC5H12N6S
Molecular Weight188.26 g/mol
Exact Mass188.08
IUPAC Name1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione
SMILESCNC(Cn1[nH]nnc1=S)NC
InChIInChI=1S/C5H12N6S/c1-6-4(7-2)3-11-5(12)8-9-10-11/h4,6-7H,3H2,1-2H3,(H,8,10,12)
InChIKeyWIWPGSNZGOALSJ-UHFFFAOYSA-N
XLogP-0.90
TPSA70.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione (CID 170169414) is 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione is CNC(Cn1[nH]nnc1=S)NC.
What is the InChIKey of 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione?
The InChIKey is WIWPGSNZGOALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N6S/c1-6-4(7-2)3-11-5(12)8-9-10-11/h4,6-7H,3H2,1-2H3,(H,8,10,12).
What are the key properties of 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione?
1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione has a molecular weight of 188.26 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(methylamino)ethyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 170169414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).