1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C18H27ClN4OS — CID 111174292

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27ClN4OS/c1-20-17(21-12-15-4-2-3-5-16(15)19)22-13-18(6-11-25-14-18)23-7-9-24-10-8-23/h2-5H,6-14H2,1H3,(H2,20,21,22)
InChIKeyQIYFMHKTUHHUOO-UHFFFAOYSA-N
MW382.96 g/mol
LogP2.21
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111174292) has the molecular formula C18H27ClN4OS and a molecular weight of 382.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111174292
Molecular FormulaC18H27ClN4OS
Molecular Weight382.96 g/mol
Exact Mass382.16
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27ClN4OS/c1-20-17(21-12-15-4-2-3-5-16(15)19)22-13-18(6-11-25-14-18)23-7-9-24-10-8-23/h2-5H,6-14H2,1H3,(H2,20,21,22)
InChIKeyQIYFMHKTUHHUOO-UHFFFAOYSA-N
XLogP2.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111294830
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 119140323
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111591222
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111174292) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is C/N=C(\NCc1ccccc1Cl)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is QIYFMHKTUHHUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4OS/c1-20-17(21-12-15-4-2-3-5-16(15)19)22-13-18(6-11-25-14-18)23-7-9-24-10-8-23/h2-5H,6-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 382.96 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111174292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).