N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine

C12H23N3S — CID 64627801

IUPACN-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine
SMILESCCNC(C)CCCCSc1cnn(C)c1
InChIInChI=1S/C12H23N3S/c1-4-13-11(2)7-5-6-8-16-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyFIWZVLZZOOEFKO-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.68
Rot. Bonds8

About N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine

N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine (PubChem CID 64627801) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine.

Molecular Properties

Compound NameN-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine
PubChem CID64627801
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine
SMILESCCNC(C)CCCCSc1cnn(C)c1
InChIInChI=1S/C12H23N3S/c1-4-13-11(2)7-5-6-8-16-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3
InChIKeyFIWZVLZZOOEFKO-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine?
The IUPAC name of N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine (CID 64627801) is N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine.
What is the SMILES notation for N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine?
The canonical SMILES for N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine is CCNC(C)CCCCSc1cnn(C)c1.
What is the InChIKey of N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine?
The InChIKey is FIWZVLZZOOEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-13-11(2)7-5-6-8-16-12-9-14-15(3)10-12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine?
N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine has a molecular weight of 241.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(1-methylpyrazol-4-yl)sulfanylhexan-2-amine is sourced from PubChem (CID 64627801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).