2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine

C18H31N3S — CID 111629468

IUPAC2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C18H31N3S/c1-15-8-10-16(11-9-15)18(2,3)14-21-17(19-4)20-12-6-7-13-22-5/h8-11H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyUKIGYUPQAOGHPC-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.58
Rot. Bonds8

About 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629468) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629468
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C18H31N3S/c1-15-8-10-16(11-9-15)18(2,3)14-21-17(19-4)20-12-6-7-13-22-5/h8-11H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyUKIGYUPQAOGHPC-UHFFFAOYSA-N
XLogP3.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.58
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

2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627768
1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 110945718
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944405
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947792
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626768
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111629468) is 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC(C)(C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is UKIGYUPQAOGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-15-8-10-16(11-9-15)18(2,3)14-21-17(19-4)20-12-6-7-13-22-5/h8-11H,6-7,12-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 321.53 g/mol, XLogP of 3.58, 8 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-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).