1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine

C16H21NS2 — CID 79223017

IUPAC1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine
SMILESCc1ccc(CC(C)NCCSc2ccccc2)s1
InChIInChI=1S/C16H21NS2/c1-13(12-16-9-8-14(2)19-16)17-10-11-18-15-6-4-3-5-7-15/h3-9,13,17H,10-12H2,1-2H3
InChIKeyCMMXRSUDMAYKOX-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.37
Rot. Bonds7

About 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine

1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine (PubChem CID 79223017) has the molecular formula C16H21NS2 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine
PubChem CID79223017
Molecular FormulaC16H21NS2
Molecular Weight291.48 g/mol
Exact Mass291.11
IUPAC Name1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine
SMILESCc1ccc(CC(C)NCCSc2ccccc2)s1
InChIInChI=1S/C16H21NS2/c1-13(12-16-9-8-14(2)19-16)17-10-11-18-15-6-4-3-5-7-15/h3-9,13,17H,10-12H2,1-2H3
InChIKeyCMMXRSUDMAYKOX-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine?
The IUPAC name of 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine (CID 79223017) is 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine is Cc1ccc(CC(C)NCCSc2ccccc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine?
The InChIKey is CMMXRSUDMAYKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS2/c1-13(12-16-9-8-14(2)19-16)17-10-11-18-15-6-4-3-5-7-15/h3-9,13,17H,10-12H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine?
1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine has a molecular weight of 291.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine is sourced from PubChem (CID 79223017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).