2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine

C14H22BrN3OS — CID 111809588

IUPAC2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3OS/c1-10(9-19-3)18-14(16)17-8-11(2)20-13-6-4-12(15)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H3,16,17,18)
InChIKeyXUQUQNSAYRRZGX-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.87
Rot. Bonds7

About 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine

2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111809588) has the molecular formula C14H22BrN3OS and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111809588
Molecular FormulaC14H22BrN3OS
Molecular Weight360.32 g/mol
Exact Mass359.07
IUPAC Name2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3OS/c1-10(9-19-3)18-14(16)17-8-11(2)20-13-6-4-12(15)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H3,16,17,18)
InChIKeyXUQUQNSAYRRZGX-UHFFFAOYSA-N
XLogP2.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.87
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

2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(2-methoxyphenyl)guanidine
CID 111809596
1-(1-methoxypropan-2-yl)-2-(2-phenoxypropyl)guanidine
CID 111801514
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111074176
2-(4-bromophenyl)sulfanyl-3-methoxypropanehydrazide
CID 103229934
1-[(2S)-1-methoxypropan-2-yl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 129374903
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-(1-methoxypropan-2-yl)-2-[(3-methylfuran-2-yl)methyl]guanidine
CID 122082754
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111809588) is 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CC(C)Sc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is XUQUQNSAYRRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS/c1-10(9-19-3)18-14(16)17-8-11(2)20-13-6-4-12(15)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 360.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111809588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).