acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine

C20H32BrN3OS — CID 143489215

IUPACacetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine
SMILESC#C.C=C.CCCNC.CNc1ncc(Br)s1.COCc1ccccc1
InChIInChI=1S/C8H10O.C4H5BrN2S.C4H11N.C2H4.C2H2/c1-9-7-8-5-3-2-4-6-8;1-6-4-7-2-3(5)8-4;1-3-4-5-2;2*1-2/h2-6H,7H2,1H3;2H,1H3,(H,6,7);5H,3-4H2,1-2H3;1-2H2;1-2H
InChIKeyRBNJQXFSXHBLLI-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.45
Rot. Bonds5

About acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine

acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine (PubChem CID 143489215) has the molecular formula C20H32BrN3OS and a molecular weight of 442.47 g/mol. Its IUPAC name is acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine.

Molecular Properties

Compound Nameacetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine
PubChem CID143489215
Molecular FormulaC20H32BrN3OS
Molecular Weight442.47 g/mol
Exact Mass441.14
IUPAC Nameacetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine
SMILESC#C.C=C.CCCNC.CNc1ncc(Br)s1.COCc1ccccc1
InChIInChI=1S/C8H10O.C4H5BrN2S.C4H11N.C2H4.C2H2/c1-9-7-8-5-3-2-4-6-8;1-6-4-7-2-3(5)8-4;1-3-4-5-2;2*1-2/h2-6H,7H2,1H3;2H,1H3,(H,6,7);5H,3-4H2,1-2H3;1-2H2;1-2H
InChIKeyRBNJQXFSXHBLLI-UHFFFAOYSA-N
XLogP5.45
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 25093341
hydroperoxymethane;methoxymethylbenzene;propane
CID 91284821
ethane;methoxymethylbenzene;propane
CID 144561349
methoxymethylbenzene;silane
CID 174277199
methoxymethylbenzene;vanadium
CID 167445376
formaldehyde;methoxymethylbenzene;tungsten
CID 173357343
lithium;hydride;methoxymethylbenzene
CID 174456658
N-(5-bromo-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 22170781
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
5-[(2-bromophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 82054770
(2R)-2-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-phenylbutanamide
CID 87753715
5-bromo-N-methyl-N-(3-phenylmethoxypropyl)-1,3-thiazol-2-amine
CID 178026029

Frequently Asked Questions

What is the IUPAC name of acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine?
The IUPAC name of acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine (CID 143489215) is acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine.
What is the SMILES notation for acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine?
The canonical SMILES for acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine is C#C.C=C.CCCNC.CNc1ncc(Br)s1.COCc1ccccc1.
What is the InChIKey of acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine?
The InChIKey is RBNJQXFSXHBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C4H5BrN2S.C4H11N.C2H4.C2H2/c1-9-7-8-5-3-2-4-6-8;1-6-4-7-2-3(5)8-4;1-3-4-5-2;2*1-2/h2-6H,7H2,1H3;2H,1H3,(H,6,7);5H,3-4H2,1-2H3;1-2H2;1-2H.
What are the key properties of acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine?
acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine has a molecular weight of 442.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-bromo-N-methyl-1,3-thiazol-2-amine;ethene;methoxymethylbenzene;N-methylpropan-1-amine is sourced from PubChem (CID 143489215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).