N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

C11H14ClN3S2 — CID 60697538

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCCNCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-15-6-4-14-11(15)16-7-5-13-8-9-2-3-10(12)17-9/h2-4,6,13H,5,7-8H2,1H3
InChIKeyUEBUTCTXDRPPEU-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.02
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (PubChem CID 60697538) has the molecular formula C11H14ClN3S2 and a molecular weight of 287.84 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
PubChem CID60697538
Molecular FormulaC11H14ClN3S2
Molecular Weight287.84 g/mol
Exact Mass287.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
SMILESCn1ccnc1SCCNCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-15-6-4-14-11(15)16-7-5-13-8-9-2-3-10(12)17-9/h2-4,6,13H,5,7-8H2,1H3
InChIKeyUEBUTCTXDRPPEU-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106925799
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62581043
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
CID 55092599
N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
CID 62848433
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 60697535
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 62578252
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 62578334
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62222165

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine (CID 60697538) is N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is Cn1ccnc1SCCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
The InChIKey is UEBUTCTXDRPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S2/c1-15-6-4-14-11(15)16-7-5-13-8-9-2-3-10(12)17-9/h2-4,6,13H,5,7-8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine has a molecular weight of 287.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine is sourced from PubChem (CID 60697538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).