N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine

C11H14ClN3S2 — CID 62581043

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCn1cc(SCCNCc2ccc(Cl)s2)cn1
InChIInChI=1S/C11H14ClN3S2/c1-15-8-10(7-14-15)16-5-4-13-6-9-2-3-11(12)17-9/h2-3,7-8,13H,4-6H2,1H3
InChIKeySRJXCUJJPPNMIJ-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.02
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 62581043) 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-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID62581043
Molecular FormulaC11H14ClN3S2
Molecular Weight287.84 g/mol
Exact Mass287.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCn1cc(SCCNCc2ccc(Cl)s2)cn1
InChIInChI=1S/C11H14ClN3S2/c1-15-8-10(7-14-15)16-5-4-13-6-9-2-3-11(12)17-9/h2-3,7-8,13H,4-6H2,1H3
InChIKeySRJXCUJJPPNMIJ-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 62581043) is N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine is Cn1cc(SCCNCc2ccc(Cl)s2)cn1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is SRJXCUJJPPNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S2/c1-15-8-10(7-14-15)16-5-4-13-6-9-2-3-11(12)17-9/h2-3,7-8,13H,4-6H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-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-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 62581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).