N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide

C15H20BrN3S — CID 111818716

IUPACN'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(c2ccccc2Br)CC1)N1CCSCC1
InChIInChI=1S/C15H20BrN3S/c16-13-4-2-1-3-12(13)15(5-6-15)11-18-14(17)19-7-9-20-10-8-19/h1-4H,5-11H2,(H2,17,18)
InChIKeyYOIWWQAJBWUHTM-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.84
Rot. Bonds3

About N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide

N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 111818716) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID111818716
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC NameN'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(c2ccccc2Br)CC1)N1CCSCC1
InChIInChI=1S/C15H20BrN3S/c16-13-4-2-1-3-12(13)15(5-6-15)11-18-14(17)19-7-9-20-10-8-19/h1-4H,5-11H2,(H2,17,18)
InChIKeyYOIWWQAJBWUHTM-UHFFFAOYSA-N
XLogP2.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
CID 111078997
N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111068160
N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111435820
N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111808753
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573
N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111805279
N'-[(1-phenylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038801
N'-[[1-(trifluoromethyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 120973293
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide (CID 111818716) is N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide is N/C(=N\CC1(c2ccccc2Br)CC1)N1CCSCC1.
What is the InChIKey of N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is YOIWWQAJBWUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c16-13-4-2-1-3-12(13)15(5-6-15)11-18-14(17)19-7-9-20-10-8-19/h1-4H,5-11H2,(H2,17,18).
What are the key properties of N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 354.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111818716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).