1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione

C15H23N7OS — CID 20612964

IUPAC1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
SMILESCN(CCOCNc1cccc(-n2[nH]nnc2=S)c1)N1CCCC1
InChIInChI=1S/C15H23N7OS/c1-20(21-7-2-3-8-21)9-10-23-12-16-13-5-4-6-14(11-13)22-15(24)17-18-19-22/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,17,19,24)
InChIKeyYFDCUIBFHJGNGQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.65
Rot. Bonds8

About 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione

1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione (PubChem CID 20612964) has the molecular formula C15H23N7OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
PubChem CID20612964
Molecular FormulaC15H23N7OS
Molecular Weight349.46 g/mol
Exact Mass349.17
IUPAC Name1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
SMILESCN(CCOCNc1cccc(-n2[nH]nnc2=S)c1)N1CCCC1
InChIInChI=1S/C15H23N7OS/c1-20(21-7-2-3-8-21)9-10-23-12-16-13-5-4-6-14(11-13)22-15(24)17-18-19-22/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,17,19,24)
InChIKeyYFDCUIBFHJGNGQ-UHFFFAOYSA-N
XLogP1.65
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione (CID 20612964) is 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione is CN(CCOCNc1cccc(-n2[nH]nnc2=S)c1)N1CCCC1.
What is the InChIKey of 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
The InChIKey is YFDCUIBFHJGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7OS/c1-20(21-7-2-3-8-21)9-10-23-12-16-13-5-4-6-14(11-13)22-15(24)17-18-19-22/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,17,19,24).
What are the key properties of 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione?
1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione has a molecular weight of 349.46 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 20612964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).