N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine

C12H21N3S — CID 115867950

IUPACN-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
SMILESCn1ccc(CNCCN2CCSCC2)c1
InChIInChI=1S/C12H21N3S/c1-14-4-2-12(11-14)10-13-3-5-15-6-8-16-9-7-15/h2,4,11,13H,3,5-10H2,1H3
InChIKeyWMWNMYGPKTWCRS-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.16
Rot. Bonds5

About N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine

N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine (PubChem CID 115867950) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
PubChem CID115867950
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
SMILESCn1ccc(CNCCN2CCSCC2)c1
InChIInChI=1S/C12H21N3S/c1-14-4-2-12(11-14)10-13-3-5-15-6-8-16-9-7-15/h2,4,11,13H,3,5-10H2,1H3
InChIKeyWMWNMYGPKTWCRS-UHFFFAOYSA-N
XLogP1.16
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.16
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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Related Compounds

2-fluoro-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 130478299
N-[(5-bromofuran-2-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 103527237
N-[(6-methoxy-3-pyridinyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 105006718
N-[(1-methylpyrrol-3-yl)methyl]but-3-yn-1-amine
CID 66397506
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
CID 106324814
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106324757
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 104624930
5-methyl-N-[(1-methylpyrrol-3-yl)methyl]hexan-1-amine
CID 115325132
4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
CID 115516568
1-(1-methylpyrrol-3-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 66399003
N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 103745424
N,N-dimethyl-5-[(2-thiomorpholin-4-ylethylamino)methyl]furan-2-sulfonamide
CID 106324582

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine (CID 115867950) is N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine is Cn1ccc(CNCCN2CCSCC2)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine?
The InChIKey is WMWNMYGPKTWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-14-4-2-12(11-14)10-13-3-5-15-6-8-16-9-7-15/h2,4,11,13H,3,5-10H2,1H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine?
N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine has a molecular weight of 239.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 115867950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).