N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C21H24N4S — CID 10270170

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C21H24N4S/c1-25(2)13-5-12-22-14-15-8-10-16(11-9-15)19-21-20(24-23-19)17-6-3-4-7-18(17)26-21/h3-4,6-11,22H,5,12-14H2,1-2H3,(H,23,24)
InChIKeyNEDOVNIYEJJTTK-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.49
Rot. Bonds7

About N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 10270170) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID10270170
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C21H24N4S/c1-25(2)13-5-12-22-14-15-8-10-16(11-9-15)19-21-20(24-23-19)17-6-3-4-7-18(17)26-21/h3-4,6-11,22H,5,12-14H2,1-2H3,(H,23,24)
InChIKeyNEDOVNIYEJJTTK-UHFFFAOYSA-N
XLogP4.49
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 10270170) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NEDOVNIYEJJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-25(2)13-5-12-22-14-15-8-10-16(11-9-15)19-21-20(24-23-19)17-6-3-4-7-18(17)26-21/h3-4,6-11,22H,5,12-14H2,1-2H3,(H,23,24).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 364.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 10270170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).