N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide

C16H24BrN3OS — CID 119160138

IUPACN-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCC(C)Sc1ccc(Br)cc1)N1CCC(O)CC1
InChIInChI=1S/C16H24BrN3OS/c1-12(22-15-5-3-13(17)4-6-15)11-19-16(18-2)20-9-7-14(21)8-10-20/h3-6,12,14,21H,7-11H2,1-2H3,(H,18,19)
InChIKeyWYULBHJVWFJNOX-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.96
Rot. Bonds4

About N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide

N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide (PubChem CID 119160138) has the molecular formula C16H24BrN3OS and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide
PubChem CID119160138
Molecular FormulaC16H24BrN3OS
Molecular Weight386.36 g/mol
Exact Mass385.08
IUPAC NameN-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCC(C)Sc1ccc(Br)cc1)N1CCC(O)CC1
InChIInChI=1S/C16H24BrN3OS/c1-12(22-15-5-3-13(17)4-6-15)11-19-16(18-2)20-9-7-14(21)8-10-20/h3-6,12,14,21H,7-11H2,1-2H3,(H,18,19)
InChIKeyWYULBHJVWFJNOX-UHFFFAOYSA-N
XLogP2.96
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.96
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-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997222
N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111496227
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
(2R)-2-amino-N-[2-(4-bromophenyl)sulfanylpropyl]propanamide
CID 119322850
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111555124
(2R)-N-[(2R)-2-(4-bromophenyl)sulfanylpropyl]-1,4-dioxane-2-carboxamide
CID 95240217
N-[2-(4-bromophenyl)sulfanylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119782383
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-hydroxypiperidine-1-carboximidamide
CID 111321640

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide (CID 119160138) is N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide is C/N=C(\NCC(C)Sc1ccc(Br)cc1)N1CCC(O)CC1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide?
The InChIKey is WYULBHJVWFJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3OS/c1-12(22-15-5-3-13(17)4-6-15)11-19-16(18-2)20-9-7-14(21)8-10-20/h3-6,12,14,21H,7-11H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide?
N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide has a molecular weight of 386.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 119160138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).