2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine

C17H29N3S — CID 111792851

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCC(C)(C)SC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3S/c1-14(11-12-15-9-7-6-8-10-15)20-16(18-4)19-13-17(2,3)21-5/h6-10,14H,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyLHMNDEORIRTIIW-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.31
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111792851) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111792851
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCC(C)(C)SC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3S/c1-14(11-12-15-9-7-6-8-10-15)20-16(18-4)19-13-17(2,3)21-5/h6-10,14H,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyLHMNDEORIRTIIW-UHFFFAOYSA-N
XLogP3.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792852
2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111171712
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine (CID 111792851) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine is C/N=C(\NCC(C)(C)SC)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is LHMNDEORIRTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-14(11-12-15-9-7-6-8-10-15)20-16(18-4)19-13-17(2,3)21-5/h6-10,14H,11-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 307.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).