2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C12H21NS2 — CID 62576329

IUPAC2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCSCC(C)C)s1
InChIInChI=1S/C12H21NS2/c1-10(2)9-14-7-6-13-8-12-5-4-11(3)15-12/h4-5,10,13H,6-9H2,1-3H3
InChIKeySOGXCQQXCVMMBW-UHFFFAOYSA-N
MW243.44 g/mol
LogP3.54
Rot. Bonds7

About 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 62576329) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID62576329
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Name2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCSCC(C)C)s1
InChIInChI=1S/C12H21NS2/c1-10(2)9-14-7-6-13-8-12-5-4-11(3)15-12/h4-5,10,13H,6-9H2,1-3H3
InChIKeySOGXCQQXCVMMBW-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 53.54
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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Related Compounds

2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
2-benzylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55024407
2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
CID 115630880
2-[(2-methylphenyl)methylsulfanyl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62771250
N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584884
N-[(5-methylthiophen-2-yl)methyl]-2-(2-propan-2-yloxyethoxy)ethanamine
CID 62570788
2-(furan-2-ylmethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663461
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
2-(2-methylfuran-3-yl)sulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114001042
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 62576329) is 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCSCC(C)C)s1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is SOGXCQQXCVMMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS2/c1-10(2)9-14-7-6-13-8-12-5-4-11(3)15-12/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 243.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).