N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine

C14H25N3S — CID 55092550

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine
SMILESCc1cc(SCCNC2CCCCC2C)n(C)n1
InChIInChI=1S/C14H25N3S/c1-11-6-4-5-7-13(11)15-8-9-18-14-10-12(2)16-17(14)3/h10-11,13,15H,4-9H2,1-3H3
InChIKeyRIOCWFFGIQMJAK-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine (PubChem CID 55092550) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine
PubChem CID55092550
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine
SMILESCc1cc(SCCNC2CCCCC2C)n(C)n1
InChIInChI=1S/C14H25N3S/c1-11-6-4-5-7-13(11)15-8-9-18-14-10-12(2)16-17(14)3/h10-11,13,15H,4-9H2,1-3H3
InChIKeyRIOCWFFGIQMJAK-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.99
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-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine (CID 55092550) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine is Cc1cc(SCCNC2CCCCC2C)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine?
The InChIKey is RIOCWFFGIQMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-6-4-5-7-13(11)15-8-9-18-14-10-12(2)16-17(14)3/h10-11,13,15H,4-9H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 55092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).