N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

C15H15BrClNOS — CID 104652539

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)o1
InChIInChI=1S/C15H15BrClNOS/c1-9(13-3-5-15(16)19-13)18-12-6-7-20-14-4-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3
InChIKeyJZVZGMFJZUVVBJ-UHFFFAOYSA-N
MW372.72 g/mol
LogP5.58
Rot. Bonds3

About N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 104652539) has the molecular formula C15H15BrClNOS and a molecular weight of 372.72 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID104652539
Molecular FormulaC15H15BrClNOS
Molecular Weight372.72 g/mol
Exact Mass370.97
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)o1
InChIInChI=1S/C15H15BrClNOS/c1-9(13-3-5-15(16)19-13)18-12-6-7-20-14-4-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3
InChIKeyJZVZGMFJZUVVBJ-UHFFFAOYSA-N
XLogP5.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 43723358
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
6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43723345
5-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)furan-2-carboxamide
CID 60697597
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,4-dimethylpentanamide
CID 43792172
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine (CID 104652539) is N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(Cl)cc21)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JZVZGMFJZUVVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNOS/c1-9(13-3-5-15(16)19-13)18-12-6-7-20-14-4-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 372.72 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 104652539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).