1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine

C18H29N3OS — CID 109385947

IUPAC1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCSCc1ccc(C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H29N3OS/c1-15-4-6-16(7-5-15)14-23-11-9-20-18(19-2)21(3)12-17-8-10-22-13-17/h4-7,17H,8-14H2,1-3H3,(H,19,20)
InChIKeyHZMXYRBAMLPDJY-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.77
Rot. Bonds7

About 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385947) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385947
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCSCc1ccc(C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H29N3OS/c1-15-4-6-16(7-5-15)14-23-11-9-20-18(19-2)21(3)12-17-8-10-22-13-17/h4-7,17H,8-14H2,1-3H3,(H,19,20)
InChIKeyHZMXYRBAMLPDJY-UHFFFAOYSA-N
XLogP2.77
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382515
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383952
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382331
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109385947) is 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCSCc1ccc(C)cc1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HZMXYRBAMLPDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15-4-6-16(7-5-15)14-23-11-9-20-18(19-2)21(3)12-17-8-10-22-13-17/h4-7,17H,8-14H2,1-3H3,(H,19,20).
What are the key properties of 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 335.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).