1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione

C3H7N5S2 — CID 88788912

IUPAC1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1CCNS
InChIInChI=1S/C3H7N5S2/c9-3-5-6-7-8(3)2-1-4-10/h4,10H,1-2H2,(H,5,7,9)
InChIKeyMRNCECUIXXAFJR-UHFFFAOYSA-N
MW177.26 g/mol
LogP-0.23
Rot. Bonds3

About 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione

1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione (PubChem CID 88788912) has the molecular formula C3H7N5S2 and a molecular weight of 177.26 g/mol. Its IUPAC name is 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione
PubChem CID88788912
Molecular FormulaC3H7N5S2
Molecular Weight177.26 g/mol
Exact Mass177.01
IUPAC Name1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1CCNS
InChIInChI=1S/C3H7N5S2/c9-3-5-6-7-8(3)2-1-4-10/h4,10H,1-2H2,(H,5,7,9)
InChIKeyMRNCECUIXXAFJR-UHFFFAOYSA-N
XLogP-0.23
TPSA58.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(5-Sulfanylidene-2,5-dihydro-1H-tetrazol-1-yl)ethyl]sulfamic acid
CID 12799844
1-(2-Aminoethyl)-1,2-dihydro-5H-tetrazole-5-thione
CID 13135749
1-(2-aminoethyl)-1H-tetrazole-5-thiol hydrochloride
CID 19918068
1-[2-(sulfamoylamino)ethyl]-5-sulfanylidene-2H-tetrazole
CID 53676720
1-[2-(methylamino)ethyl]-2H-tetrazole-5-thione
CID 65440082
1-(2,2-diaminoethyl)-2H-tetrazole-5-thione
CID 66712991
1-(2-aminoethyl)-2H-tetrazole-5-thione;hydrobromide
CID 70606569
1-(2-amino-2-sulfanylethyl)-2H-tetrazole-5-thione
CID 88788913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione (CID 88788912) is 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione is S=c1nn[nH]n1CCNS.
What is the InChIKey of 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione?
The InChIKey is MRNCECUIXXAFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N5S2/c9-3-5-6-7-8(3)2-1-4-10/h4,10H,1-2H2,(H,5,7,9).
What are the key properties of 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione?
1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione has a molecular weight of 177.26 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(sulfanylamino)ethyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 88788912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).