1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol

C9H18N2S — CID 167040100

IUPAC1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
SMILESCC(N)C1=CCN(C(C)S)CC1
InChIInChI=1S/C9H18N2S/c1-7(10)9-3-5-11(6-4-9)8(2)12/h3,7-8,12H,4-6,10H2,1-2H3
InChIKeyVBLCUCKPMDAIEP-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.24
Rot. Bonds2

About 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol

1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol (PubChem CID 167040100) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
PubChem CID167040100
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
SMILESCC(N)C1=CCN(C(C)S)CC1
InChIInChI=1S/C9H18N2S/c1-7(10)9-3-5-11(6-4-9)8(2)12/h3,7-8,12H,4-6,10H2,1-2H3
InChIKeyVBLCUCKPMDAIEP-UHFFFAOYSA-N
XLogP1.24
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
[4-[(1S)-1-aminoethyl]phenyl]-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanol
CID 141207849
1-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)ethanone
CID 117205955
ethane;4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 166546302
1-spiro[2.5]oct-6-en-6-ylethanamine
CID 123211232
N,N-dimethyl-4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91240753
4-(bromomethyl)-1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 117205525
4-(2-methylpropyl)-1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 122599461
N,1-di(propan-2-yl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 90380826
2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The IUPAC name of 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol (CID 167040100) is 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol.
What is the SMILES notation for 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The canonical SMILES for 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol is CC(N)C1=CCN(C(C)S)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The InChIKey is VBLCUCKPMDAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-7(10)9-3-5-11(6-4-9)8(2)12/h3,7-8,12H,4-6,10H2,1-2H3.
What are the key properties of 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol has a molecular weight of 186.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol is sourced from PubChem (CID 167040100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).