N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H17NS2 — CID 62841161

IUPACN-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)c1ccsc1
InChIInChI=1S/C15H17NS2/c1-11(12-6-7-17-8-12)16-15-10-18-9-13-4-2-3-5-14(13)15/h2-8,11,15-16H,9-10H2,1H3
InChIKeyIBTOVFMBUZMWMN-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.39
Rot. Bonds3

About N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 62841161) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID62841161
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC NameN-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(NC1CSCc2ccccc21)c1ccsc1
InChIInChI=1S/C15H17NS2/c1-11(12-6-7-17-8-12)16-15-10-18-9-13-4-2-3-5-14(13)15/h2-8,11,15-16H,9-10H2,1H3
InChIKeyIBTOVFMBUZMWMN-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 62841161) is N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine is CC(NC1CSCc2ccccc21)c1ccsc1.
What is the InChIKey of N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is IBTOVFMBUZMWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS2/c1-11(12-6-7-17-8-12)16-15-10-18-9-13-4-2-3-5-14(13)15/h2-8,11,15-16H,9-10H2,1H3.
What are the key properties of N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 275.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 62841161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).