1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione

C7H15N5S — CID 175027590

IUPAC1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione
SMILESCCC(Cn1[nH]nnc1=S)N(C)C
InChIInChI=1S/C7H15N5S/c1-4-6(11(2)3)5-12-7(13)8-9-10-12/h6H,4-5H2,1-3H3,(H,8,10,13)
InChIKeyVHVYZJPKVRJNNE-UHFFFAOYSA-N
MW201.30 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione

1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione (PubChem CID 175027590) has the molecular formula C7H15N5S and a molecular weight of 201.30 g/mol. Its IUPAC name is 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione
PubChem CID175027590
Molecular FormulaC7H15N5S
Molecular Weight201.30 g/mol
Exact Mass201.10
IUPAC Name1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione
SMILESCCC(Cn1[nH]nnc1=S)N(C)C
InChIInChI=1S/C7H15N5S/c1-4-6(11(2)3)5-12-7(13)8-9-10-12/h6H,4-5H2,1-3H3,(H,8,10,13)
InChIKeyVHVYZJPKVRJNNE-UHFFFAOYSA-N
XLogP0.68
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)butyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione (CID 175027590) is 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione is CCC(Cn1[nH]nnc1=S)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione?
The InChIKey is VHVYZJPKVRJNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5S/c1-4-6(11(2)3)5-12-7(13)8-9-10-12/h6H,4-5H2,1-3H3,(H,8,10,13).
What are the key properties of 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione?
1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione has a molecular weight of 201.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)butyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 175027590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).