N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine

C7H14N2S — CID 12545463

IUPACN-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCSCCNC1=NCCC1
InChIInChI=1S/C7H14N2S/c1-10-6-5-9-7-3-2-4-8-7/h2-6H2,1H3,(H,8,9)
InChIKeyPITKCVYBWGYDEW-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.13
Rot. Bonds3

About N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 12545463) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID12545463
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC NameN-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCSCCNC1=NCCC1
InChIInChI=1S/C7H14N2S/c1-10-6-5-9-7-3-2-4-8-7/h2-6H2,1H3,(H,8,9)
InChIKeyPITKCVYBWGYDEW-UHFFFAOYSA-N
XLogP1.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 12545463) is N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine is CSCCNC1=NCCC1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is PITKCVYBWGYDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-10-6-5-9-7-3-2-4-8-7/h2-6H2,1H3,(H,8,9).
What are the key properties of N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 158.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 12545463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).