1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine

C20H27N3OS — CID 110954524

IUPAC1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCC(C)CSc1ccccc1OC
InChIInChI=1S/C20H27N3OS/c1-16(15-25-19-12-8-7-11-18(19)24-3)13-22-20(21-2)23-14-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23)
InChIKeySRZUBGNDSHCRKT-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.79
Rot. Bonds8

About 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine

1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine (PubChem CID 110954524) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
PubChem CID110954524
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCC(C)CSc1ccccc1OC
InChIInChI=1S/C20H27N3OS/c1-16(15-25-19-12-8-7-11-18(19)24-3)13-22-20(21-2)23-14-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23)
InChIKeySRZUBGNDSHCRKT-UHFFFAOYSA-N
XLogP3.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111183135
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609557
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313899
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide
CID 119776282
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine (CID 110954524) is 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCC(C)CSc1ccccc1OC.
What is the InChIKey of 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine?
The InChIKey is SRZUBGNDSHCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16(15-25-19-12-8-7-11-18(19)24-3)13-22-20(21-2)23-14-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine?
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine has a molecular weight of 357.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 110954524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).