1-(2-methylbutyl)-2H-tetrazole-5-thione

C6H12N4S — CID 62691639

IUPAC1-(2-methylbutyl)-2H-tetrazole-5-thione
SMILESCCC(C)Cn1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-3-5(2)4-10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11)
InChIKeyHXRCTUSKMAXQEW-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.38
Rot. Bonds3

About 1-(2-methylbutyl)-2H-tetrazole-5-thione

1-(2-methylbutyl)-2H-tetrazole-5-thione (PubChem CID 62691639) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 1-(2-methylbutyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2-methylbutyl)-2H-tetrazole-5-thione
PubChem CID62691639
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name1-(2-methylbutyl)-2H-tetrazole-5-thione
SMILESCCC(C)Cn1[nH]nnc1=S
InChIInChI=1S/C6H12N4S/c1-3-5(2)4-10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11)
InChIKeyHXRCTUSKMAXQEW-UHFFFAOYSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methylbutyl)-2H-tetrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2-methylbutyl)-2H-tetrazole-5-thione (CID 62691639) is 1-(2-methylbutyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2-methylbutyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2-methylbutyl)-2H-tetrazole-5-thione is CCC(C)Cn1[nH]nnc1=S.
What is the InChIKey of 1-(2-methylbutyl)-2H-tetrazole-5-thione?
The InChIKey is HXRCTUSKMAXQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-5(2)4-10-6(11)7-8-9-10/h5H,3-4H2,1-2H3,(H,7,9,11).
What are the key properties of 1-(2-methylbutyl)-2H-tetrazole-5-thione?
1-(2-methylbutyl)-2H-tetrazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 62691639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).