1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine

C17H27N3S — CID 111344761

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCSC
InChIInChI=1S/C17H27N3S/c1-3-18-16(19-12-13-21-2)20-14-17(10-7-11-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyVRUUDMKLSAKINZ-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine

1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111344761) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111344761
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCSC
InChIInChI=1S/C17H27N3S/c1-3-18-16(19-12-13-21-2)20-14-17(10-7-11-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyVRUUDMKLSAKINZ-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.03
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-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855145
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine (CID 111344761) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCC1)NCCSC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is VRUUDMKLSAKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-3-18-16(19-12-13-21-2)20-14-17(10-7-11-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine?
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 305.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111344761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).