6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C18H20ClNS — CID 43723345

IUPAC6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccccc1C(C)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClNS/c1-12-5-3-4-6-15(12)13(2)20-17-9-10-21-18-8-7-14(19)11-16(17)18/h3-8,11,13,17,20H,9-10H2,1-2H3
InChIKeyOOYOPSXVQLRQIS-UHFFFAOYSA-N
MW317.88 g/mol
LogP5.54
Rot. Bonds3

About 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43723345) has the molecular formula C18H20ClNS and a molecular weight of 317.88 g/mol. Its IUPAC name is 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43723345
Molecular FormulaC18H20ClNS
Molecular Weight317.88 g/mol
Exact Mass317.10
IUPAC Name6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccccc1C(C)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClNS/c1-12-5-3-4-6-15(12)13(2)20-17-9-10-21-18-8-7-14(19)11-16(17)18/h3-8,11,13,17,20H,9-10H2,1-2H3
InChIKeyOOYOPSXVQLRQIS-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43110261
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 43723358
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 104652539
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964
N-[(1S)-1-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81374280
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43723345) is 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccccc1C(C)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is OOYOPSXVQLRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-12-5-3-4-6-15(12)13(2)20-17-9-10-21-18-8-7-14(19)11-16(17)18/h3-8,11,13,17,20H,9-10H2,1-2H3.
What are the key properties of 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 317.88 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43723345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).