4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C18H23NS2 — CID 63991268

IUPAC4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C18H23NS2/c1-13-11-12-20-18(13)14(2)19-15-7-9-17(10-8-15)21-16-5-3-4-6-16/h7-12,14,16,19H,3-6H2,1-2H3
InChIKeyWIFDLGQSYDNDJU-UHFFFAOYSA-N
MW317.52 g/mol
LogP6.26
Rot. Bonds5

About 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 63991268) has the molecular formula C18H23NS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID63991268
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC Name4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C18H23NS2/c1-13-11-12-20-18(13)14(2)19-15-7-9-17(10-8-15)21-16-5-3-4-6-16/h7-12,14,16,19H,3-6H2,1-2H3
InChIKeyWIFDLGQSYDNDJU-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 63991268) is 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1ccc(SC2CCCC2)cc1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is WIFDLGQSYDNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c1-13-11-12-20-18(13)14(2)19-15-7-9-17(10-8-15)21-16-5-3-4-6-16/h7-12,14,16,19H,3-6H2,1-2H3.
What are the key properties of 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 317.52 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 63991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).