methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate

C17H21N3OS — CID 14126571

IUPACmethyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
SMILESCOc1ccc(C(CC/N=C(/N)SC)c2ccccn2)cc1
InChIInChI=1S/C17H21N3OS/c1-21-14-8-6-13(7-9-14)15(10-12-20-17(18)22-2)16-5-3-4-11-19-16/h3-9,11,15H,10,12H2,1-2H3,(H2,18,20)
InChIKeyCXWRXNIRJOLMTO-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.29
Rot. Bonds6

About methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate

methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate (PubChem CID 14126571) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
PubChem CID14126571
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Namemethyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
SMILESCOc1ccc(C(CC/N=C(/N)SC)c2ccccn2)cc1
InChIInChI=1S/C17H21N3OS/c1-21-14-8-6-13(7-9-14)15(10-12-20-17(18)22-2)16-5-3-4-11-19-16/h3-9,11,15H,10,12H2,1-2H3,(H2,18,20)
InChIKeyCXWRXNIRJOLMTO-UHFFFAOYSA-N
XLogP3.29
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The IUPAC name of methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate (CID 14126571) is methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate is COc1ccc(C(CC/N=C(/N)SC)c2ccccn2)cc1.
What is the InChIKey of methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The InChIKey is CXWRXNIRJOLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-21-14-8-6-13(7-9-14)15(10-12-20-17(18)22-2)16-5-3-4-11-19-16/h3-9,11,15H,10,12H2,1-2H3,(H2,18,20).
What are the key properties of methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate has a molecular weight of 315.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]carbamimidothioate is sourced from PubChem (CID 14126571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).