N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine

C11H22N4S — CID 62580142

IUPACN',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
SMILESCN(C)CCCNCCSc1cnn(C)c1
InChIInChI=1S/C11H22N4S/c1-14(2)7-4-5-12-6-8-16-11-9-13-15(3)10-11/h9-10,12H,4-8H2,1-3H3
InChIKeyMWZFCGHPOPTENO-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.05
Rot. Bonds8

About N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine

N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine (PubChem CID 62580142) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
PubChem CID62580142
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
SMILESCN(C)CCCNCCSc1cnn(C)c1
InChIInChI=1S/C11H22N4S/c1-14(2)7-4-5-12-6-8-16-11-9-13-15(3)10-11/h9-10,12H,4-8H2,1-3H3
InChIKeyMWZFCGHPOPTENO-UHFFFAOYSA-N
XLogP1.05
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 60686767
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62584844
N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62580322
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62581043
N',N'-dimethyl-N-[2-(4-methylpyrazol-1-yl)ethyl]propane-1,3-diamine
CID 62565065
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
CID 62582126
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]ethanol
CID 61385152
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)oxyethyl]ethane-1,2-diamine
CID 116793723
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62581388
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 61384823
3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62580140

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine (CID 62580142) is N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine is CN(C)CCCNCCSc1cnn(C)c1.
What is the InChIKey of N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine?
The InChIKey is MWZFCGHPOPTENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-14(2)7-4-5-12-6-8-16-11-9-13-15(3)10-11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine has a molecular weight of 242.39 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine is sourced from PubChem (CID 62580142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).