1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine

C13H18ClN3O2S — CID 120728013

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(S(C)=O)CC2)cc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-19-11-4-3-9(7-10(11)14)17-12(15)16-8-13(5-6-13)20(2)18/h3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17)
InChIKeyVUVCXJDZMGIVTA-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.99
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine (PubChem CID 120728013) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
PubChem CID120728013
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(S(C)=O)CC2)cc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-19-11-4-3-9(7-10(11)14)17-12(15)16-8-13(5-6-13)20(2)18/h3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17)
InChIKeyVUVCXJDZMGIVTA-UHFFFAOYSA-N
XLogP1.99
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
CID 120728008
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111818337
1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 122081881
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine (CID 120728013) is 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(S(C)=O)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
The InChIKey is VUVCXJDZMGIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-19-11-4-3-9(7-10(11)14)17-12(15)16-8-13(5-6-13)20(2)18/h3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine has a molecular weight of 315.83 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 120728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).