1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione

C7H16N5S+ — CID 59950435

IUPAC1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCN(C)CCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C7H15N5S/c1-10(2)5-4-6-12-7(13)8-11(3)9-12/h4-6H2,1-3H3/p+1
InChIKeyJDMCNAGXPIRONB-UHFFFAOYSA-O
MW202.31 g/mol
LogP-0.28
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione

1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione (PubChem CID 59950435) has the molecular formula C7H16N5S+ and a molecular weight of 202.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
PubChem CID59950435
Molecular FormulaC7H16N5S+
Molecular Weight202.31 g/mol
Exact Mass202.11
IUPAC Name1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
SMILESCN(C)CCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C7H15N5S/c1-10(2)5-4-6-12-7(13)8-11(3)9-12/h4-6H2,1-3H3/p+1
InChIKeyJDMCNAGXPIRONB-UHFFFAOYSA-O
XLogP-0.28
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione (CID 59950435) is 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione is CN(C)CCCn1[nH][n+](C)nc1=S.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
The InChIKey is JDMCNAGXPIRONB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15N5S/c1-10(2)5-4-6-12-7(13)8-11(3)9-12/h4-6H2,1-3H3/p+1.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione?
1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione has a molecular weight of 202.31 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione is sourced from PubChem (CID 59950435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).