1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine

C13H22N4OS — CID 75462592

IUPAC1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1scnc1C)NCCCOC
InChIInChI=1S/C13H22N4OS/c1-4-6-14-13(15-7-5-8-18-3)16-9-12-11(2)17-10-19-12/h4,10H,1,5-9H2,2-3H3,(H2,14,15,16)
InChIKeyYSOKDDKKKPTYOX-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.71
Rot. Bonds8

About 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine

1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 75462592) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine
PubChem CID75462592
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1scnc1C)NCCCOC
InChIInChI=1S/C13H22N4OS/c1-4-6-14-13(15-7-5-8-18-3)16-9-12-11(2)17-10-19-12/h4,10H,1,5-9H2,2-3H3,(H2,14,15,16)
InChIKeyYSOKDDKKKPTYOX-UHFFFAOYSA-N
XLogP1.71
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111406475
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111402146
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111609021

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine (CID 75462592) is 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1scnc1C)NCCCOC.
What is the InChIKey of 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is YSOKDDKKKPTYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-6-14-13(15-7-5-8-18-3)16-9-12-11(2)17-10-19-12/h4,10H,1,5-9H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine?
1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 282.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 75462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).