methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate

C11H19N3OS2 — CID 54572221

IUPACmethyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1csc(CN(C)C)n1)OC
InChIInChI=1S/C11H19N3OS2/c1-14(2)6-11-13-9(8-17-11)7-16-5-4-10(12)15-3/h8,12H,4-7H2,1-3H3/b12-10-
InChIKeyZYCUISXNENJWPR-BENRWUELSA-N
MW273.43 g/mol
LogP2.45
Rot. Bonds7

About methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate

methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (PubChem CID 54572221) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
PubChem CID54572221
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1csc(CN(C)C)n1)OC
InChIInChI=1S/C11H19N3OS2/c1-14(2)6-11-13-9(8-17-11)7-16-5-4-10(12)15-3/h8,12H,4-7H2,1-3H3/b12-10-
InChIKeyZYCUISXNENJWPR-BENRWUELSA-N
XLogP2.45
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The IUPAC name of methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (CID 54572221) is methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.
What is the SMILES notation for methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The canonical SMILES for methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is [H]/N=C(/CCSCc1csc(CN(C)C)n1)OC.
What is the InChIKey of methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The InChIKey is ZYCUISXNENJWPR-BENRWUELSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-14(2)6-11-13-9(8-17-11)7-16-5-4-10(12)15-3/h8,12H,4-7H2,1-3H3/b12-10-.
What are the key properties of methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate has a molecular weight of 273.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is sourced from PubChem (CID 54572221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).