methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate

C13H21N3OS — CID 19870407

IUPACmethyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1cc(CN(C)C)ccn1)OC
InChIInChI=1S/C13H21N3OS/c1-16(2)9-11-4-6-15-12(8-11)10-18-7-5-13(14)17-3/h4,6,8,14H,5,7,9-10H2,1-3H3/b14-13-
InChIKeyDIABISRYZKYEAD-YPKPFQOOSA-N
MW267.40 g/mol
LogP2.39
Rot. Bonds7

About methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate

methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate (PubChem CID 19870407) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate
PubChem CID19870407
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Namemethyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1cc(CN(C)C)ccn1)OC
InChIInChI=1S/C13H21N3OS/c1-16(2)9-11-4-6-15-12(8-11)10-18-7-5-13(14)17-3/h4,6,8,14H,5,7,9-10H2,1-3H3/b14-13-
InChIKeyDIABISRYZKYEAD-YPKPFQOOSA-N
XLogP2.39
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate?
The IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate (CID 19870407) is methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate.
What is the SMILES notation for methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate?
The canonical SMILES for methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate is [H]/N=C(/CCSCc1cc(CN(C)C)ccn1)OC.
What is the InChIKey of methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate?
The InChIKey is DIABISRYZKYEAD-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16(2)9-11-4-6-15-12(8-11)10-18-7-5-13(14)17-3/h4,6,8,14H,5,7,9-10H2,1-3H3/b14-13-.
What are the key properties of methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate?
methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate has a molecular weight of 267.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]propanimidate is sourced from PubChem (CID 19870407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).