1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine

C16H27N3OS — CID 111101733

IUPAC1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
SMILESCOc1ccccc1SCC(C)CN/C(N)=N/CC(C)C
InChIInChI=1S/C16H27N3OS/c1-12(2)9-18-16(17)19-10-13(3)11-21-15-8-6-5-7-14(15)20-4/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19)
InChIKeyXJJPBDJBFHKDLT-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.98
Rot. Bonds8

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

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine (PubChem CID 111101733) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
PubChem CID111101733
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
SMILESCOc1ccccc1SCC(C)CN/C(N)=N/CC(C)C
InChIInChI=1S/C16H27N3OS/c1-12(2)9-18-16(17)19-10-13(3)11-21-15-8-6-5-7-14(15)20-4/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19)
InChIKeyXJJPBDJBFHKDLT-UHFFFAOYSA-N
XLogP2.98
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.98
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-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111820552
1-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111820551
1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
CID 111101742
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide
CID 119776282
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524
1-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 103646263
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119776281
1-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]cyclopentane-1-carboxamide
CID 119319307
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111028977
1-[2-(2-methylphenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111820754
1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111183135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine (CID 111101733) is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine is COc1ccccc1SCC(C)CN/C(N)=N/CC(C)C.
What is the InChIKey of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine?
The InChIKey is XJJPBDJBFHKDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)9-18-16(17)19-10-13(3)11-21-15-8-6-5-7-14(15)20-4/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19).
What are the key properties of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine?
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111101733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).