N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

C18H21NS2 — CID 43783245

IUPACN-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCSc1ccc(C(C)NC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyOGVMYTGVIVSSIC-UHFFFAOYSA-N
MW315.51 g/mol
LogP5.05
Rot. Bonds4

About N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43783245) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43783245
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC NameN-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCSc1ccc(C(C)NC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyOGVMYTGVIVSSIC-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 43783245) is N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is CSc1ccc(C(C)NC2CSCc3ccccc32)cc1.
What is the InChIKey of N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is OGVMYTGVIVSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3.
What are the key properties of N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 315.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43783245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).