1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine

C12H27N23S2 — CID 158160763

IUPAC1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine
SMILESCN(C)CCn1[nH]nnc1=S.Cc1nn[nH]n1.Cn1[nH]nnc1=S.Cn1nnnc1N.Nc1nn[nH]n1
InChIInChI=1S/C5H11N5S.C2H5N5.C2H4N4S.C2H4N4.CH3N5/c1-9(2)3-4-10-5(11)6-7-8-10;1-7-2(3)4-5-6-7;1-6-2(7)3-4-5-6;1-2-3-5-6-4-2;2-1-3-5-6-4-1/h3-4H2,1-2H3,(H,6,8,11);1H3,(H2,3,4,6);1H3,(H,3,5,7);1H3,(H,3,4,5,6);(H3,2,3,4,5,6)
InChIKeyFWFYVCYJLGWALH-UHFFFAOYSA-N
MW557.64 g/mol
LogP-3.15
Rot. Bonds3

About 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine

1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine (PubChem CID 158160763) has the molecular formula C12H27N23S2 and a molecular weight of 557.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine
PubChem CID158160763
Molecular FormulaC12H27N23S2
Molecular Weight557.64 g/mol
Exact Mass557.23
IUPAC Name1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine
SMILESCN(C)CCn1[nH]nnc1=S.Cc1nn[nH]n1.Cn1[nH]nnc1=S.Cn1nnnc1N.Nc1nn[nH]n1
InChIInChI=1S/C5H11N5S.C2H5N5.C2H4N4S.C2H4N4.CH3N5/c1-9(2)3-4-10-5(11)6-7-8-10;1-7-2(3)4-5-6-7;1-6-2(7)3-4-5-6;1-2-3-5-6-4-2;2-1-3-5-6-4-1/h3-4H2,1-2H3,(H,6,8,11);1H3,(H2,3,4,6);1H3,(H,3,5,7);1H3,(H,3,4,5,6);(H3,2,3,4,5,6)
InChIKeyFWFYVCYJLGWALH-UHFFFAOYSA-N
XLogP-3.15
TPSA300.80 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine (CID 158160763) is 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine is CN(C)CCn1[nH]nnc1=S.Cc1nn[nH]n1.Cn1[nH]nnc1=S.Cn1nnnc1N.Nc1nn[nH]n1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine?
The InChIKey is FWFYVCYJLGWALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5S.C2H5N5.C2H4N4S.C2H4N4.CH3N5/c1-9(2)3-4-10-5(11)6-7-8-10;1-7-2(3)4-5-6-7;1-6-2(7)3-4-5-6;1-2-3-5-6-4-2;2-1-3-5-6-4-1/h3-4H2,1-2H3,(H,6,8,11);1H3,(H2,3,4,6);1H3,(H,3,5,7);1H3,(H,3,4,5,6);(H3,2,3,4,5,6).
What are the key properties of 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine?
1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine has a molecular weight of 557.64 g/mol, XLogP of -3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine is sourced from PubChem (CID 158160763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).