1-(2,2-diaminoethyl)-2H-tetrazole-5-thione

C3H8N6S — CID 66712991

IUPAC1-(2,2-diaminoethyl)-2H-tetrazole-5-thione
SMILESNC(N)Cn1[nH]nnc1=S
InChIInChI=1S/C3H8N6S/c4-2(5)1-9-3(10)6-7-8-9/h2H,1,4-5H2,(H,6,8,10)
InChIKeyNHLZBDJWFWXYCY-UHFFFAOYSA-N
MW160.21 g/mol
LogP-1.42
Rot. Bonds2

About 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione

1-(2,2-diaminoethyl)-2H-tetrazole-5-thione (PubChem CID 66712991) has the molecular formula C3H8N6S and a molecular weight of 160.21 g/mol. Its IUPAC name is 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,2-diaminoethyl)-2H-tetrazole-5-thione
PubChem CID66712991
Molecular FormulaC3H8N6S
Molecular Weight160.21 g/mol
Exact Mass160.05
IUPAC Name1-(2,2-diaminoethyl)-2H-tetrazole-5-thione
SMILESNC(N)Cn1[nH]nnc1=S
InChIInChI=1S/C3H8N6S/c4-2(5)1-9-3(10)6-7-8-9/h2H,1,4-5H2,(H,6,8,10)
InChIKeyNHLZBDJWFWXYCY-UHFFFAOYSA-N
XLogP-1.42
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 5-1.42
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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Related Compounds

1-(2-Aminoethyl)-1,2-dihydro-5H-tetrazole-5-thione
CID 13135749
1-(2-aminoethyl)-1H-tetrazole-5-thiol hydrochloride
CID 19918068
1-Amino-1-(2-aminoethyl)thiourea
CID 20346883
1-Aminoethyl-5-mercaptotetrazole hydrochloride
CID 20380201
1-(1-aminoethyl)-2H-tetrazole-5-thione
CID 20380202
1-(1-aminoethyl)-2H-tetrazole-5-thione;hydrobromide
CID 20380208
1-(aminomethyl)ethyl-1H-tetrazole-5-thiol hydrochloride
CID 23324133
1-(1-Aminopropan-2-yl)-1,2-dihydro-5H-tetrazole-5-thione
CID 23324134
1-[2-(sulfamoylamino)ethyl]-5-sulfanylidene-2H-tetrazole
CID 53676720
1-[2-(methylamino)ethyl]-2H-tetrazole-5-thione
CID 65440082
1-[2-(ethylamino)ethyl]-2H-tetrazole-5-thione
CID 65932873
1-(2-aminoethyl)-2H-tetrazole-5-thione;hydrobromide
CID 70606569

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione (CID 66712991) is 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione is NC(N)Cn1[nH]nnc1=S.
What is the InChIKey of 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione?
The InChIKey is NHLZBDJWFWXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N6S/c4-2(5)1-9-3(10)6-7-8-9/h2H,1,4-5H2,(H,6,8,10).
What are the key properties of 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione?
1-(2,2-diaminoethyl)-2H-tetrazole-5-thione has a molecular weight of 160.21 g/mol, XLogP of -1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diaminoethyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 66712991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).