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

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
7-Methylsulfanyl-1,2,3,4-tetrahydro-isoquinoline
CID 10154309
N-methyl-6,6a,7,10-tetrahydrobenzo[c]thiochromen-10a-amine
CID 19107039
10AH-Dibenzo[B,D]thiopyran-10A-amine, 6,6A,7,8,9
CID 23274360
N-Ethyl-6,6a,7,8,9,10-hexahydro-10aH-dibenzo[b,d]thiopyran-10a-amine
CID 19107100
(2-(4-(methylthio)benzyl)phenyl)-N-methylmethanamine
CID 44568693
(10aR)-N-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine
CID 57400994
(10aS)-N-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine
CID 70695503
N-(1-Phenyl-ethyl)-2-p-tolylsulfanyl-acetamide
CID 2890360
1-Benzyl-3-thiochroman-4-yl-thiourea
CID 24684580
2-[2-(Phenylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 901226
N-ethyl-1,3-bis(4-(methylthio)phenyl)propan-2-amine
CID 46907097

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).