1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

C17H20BrNS2 — CID 81266356

IUPAC1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCSC2)c1cc(C)c(Br)cc1C
InChIInChI=1S/C17H20BrNS2/c1-10-7-14(18)11(2)6-13(10)17(19-3)16-8-12-9-20-5-4-15(12)21-16/h6-8,17,19H,4-5,9H2,1-3H3
InChIKeyYKLVMIFOCUGCKI-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.23
Rot. Bonds3

About 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (PubChem CID 81266356) has the molecular formula C17H20BrNS2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
PubChem CID81266356
Molecular FormulaC17H20BrNS2
Molecular Weight382.39 g/mol
Exact Mass381.02
IUPAC Name1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCSC2)c1cc(C)c(Br)cc1C
InChIInChI=1S/C17H20BrNS2/c1-10-7-14(18)11(2)6-13(10)17(19-3)16-8-12-9-20-5-4-15(12)21-16/h6-8,17,19H,4-5,9H2,1-3H3
InChIKeyYKLVMIFOCUGCKI-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (CID 81266356) is 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is CNC(c1cc2c(s1)CCSC2)c1cc(C)c(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The InChIKey is YKLVMIFOCUGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS2/c1-10-7-14(18)11(2)6-13(10)17(19-3)16-8-12-9-20-5-4-15(12)21-16/h6-8,17,19H,4-5,9H2,1-3H3.
What are the key properties of 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine has a molecular weight of 382.39 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 81266356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).