N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide

C15H21N3S — CID 111038851

IUPACN'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(c2ccccc2)CC1)N1CCSCC1
InChIInChI=1S/C15H21N3S/c16-14(18-8-10-19-11-9-18)17-12-15(6-7-15)13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,16,17)
InChIKeyPPBCRKMGIRBFMO-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.08
Rot. Bonds3

About N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide

N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111038851) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111038851
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(c2ccccc2)CC1)N1CCSCC1
InChIInChI=1S/C15H21N3S/c16-14(18-8-10-19-11-9-18)17-12-15(6-7-15)13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,16,17)
InChIKeyPPBCRKMGIRBFMO-UHFFFAOYSA-N
XLogP2.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.08
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-(4-fluorophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111068160
N'-[(1-phenylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038801
N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111818716
N'-[(1-phenylcyclobutyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038642
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
N'-[(1-phenylcyclobutyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117895
3-methyl-N'-[(1-phenylcyclopropyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111038838
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
CID 111078997
4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068031
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-4-carboximidamide
CID 111812086
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573

Frequently Asked Questions

What is the IUPAC name of N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide (CID 111038851) is N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide is N/C(=N\CC1(c2ccccc2)CC1)N1CCSCC1.
What is the InChIKey of N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is PPBCRKMGIRBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c16-14(18-8-10-19-11-9-18)17-12-15(6-7-15)13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,16,17).
What are the key properties of N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 275.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111038851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).