1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine

C15H23N3S — CID 111375790

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESC/N=C(/NCCSc1ccc(C)cc1)NCC1CC1
InChIInChI=1S/C15H23N3S/c1-12-3-7-14(8-4-12)19-10-9-17-15(16-2)18-11-13-5-6-13/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H2,16,17,18)
InChIKeyCBHFKWJEJNUWFG-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.66
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine (PubChem CID 111375790) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
PubChem CID111375790
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
SMILESC/N=C(/NCCSc1ccc(C)cc1)NCC1CC1
InChIInChI=1S/C15H23N3S/c1-12-3-7-14(8-4-12)19-10-9-17-15(16-2)18-11-13-5-6-13/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H2,16,17,18)
InChIKeyCBHFKWJEJNUWFG-UHFFFAOYSA-N
XLogP2.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-cyclopentyl-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110992038
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111767282
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111375784
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111375821
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 111518204
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine (CID 111375790) is 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine is C/N=C(/NCCSc1ccc(C)cc1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
The InChIKey is CBHFKWJEJNUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12-3-7-14(8-4-12)19-10-9-17-15(16-2)18-11-13-5-6-13/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine has a molecular weight of 277.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine is sourced from PubChem (CID 111375790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).