N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

C13H18ClN3OS — CID 111806792

IUPACN'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(Cl)ccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H18ClN3OS/c1-18-12-8-11(14)3-2-10(12)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeySOHWIYNGIRUHBO-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.21
Rot. Bonds3

About N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111806792) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111806792
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC NameN'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(Cl)ccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H18ClN3OS/c1-18-12-8-11(14)3-2-10(12)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeySOHWIYNGIRUHBO-UHFFFAOYSA-N
XLogP2.21
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(4-chloro-2-iodophenyl)methyl]azetidine-1-carboximidamide
CID 122095649
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111048215
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111820434
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111806792) is N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is COc1cc(Cl)ccc1C/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is SOHWIYNGIRUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-18-12-8-11(14)3-2-10(12)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16).
What are the key properties of N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 299.83 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111806792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).