4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

C17H17BrN2OS — CID 160742557

IUPAC4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2OS/c1-12-15(11-13-3-5-14(18)6-4-13)16(19-2)17(22-12)20-7-9-21-10-8-20/h3-6H,7-11H2,1H3
InChIKeyQGABTURJOPIWOM-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.80
Rot. Bonds3

About 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (PubChem CID 160742557) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
PubChem CID160742557
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC Name4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2OS/c1-12-15(11-13-3-5-14(18)6-4-13)16(19-2)17(22-12)20-7-9-21-10-8-20/h3-6H,7-11H2,1H3
InChIKeyQGABTURJOPIWOM-UHFFFAOYSA-N
XLogP4.80
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (CID 160742557) is 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The InChIKey is QGABTURJOPIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2OS/c1-12-15(11-13-3-5-14(18)6-4-13)16(19-2)17(22-12)20-7-9-21-10-8-20/h3-6H,7-11H2,1H3.
What are the key properties of 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine has a molecular weight of 377.31 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is sourced from PubChem (CID 160742557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).