1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C21H32N4OS — CID 119140323

IUPAC1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCc2ccccc21)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H32N4OS/c1-22-20(23-14-18-7-6-17-4-2-3-5-19(17)18)24-15-21(8-13-27-16-21)25-9-11-26-12-10-25/h2-5,18H,6-16H2,1H3,(H2,22,23,24)
InChIKeyBCDBYLQURPXJRK-UHFFFAOYSA-N
MW388.58 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 119140323) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID119140323
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCc2ccccc21)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H32N4OS/c1-22-20(23-14-18-7-6-17-4-2-3-5-19(17)18)24-15-21(8-13-27-16-21)25-9-11-26-12-10-25/h2-5,18H,6-16H2,1H3,(H2,22,23,24)
InChIKeyBCDBYLQURPXJRK-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.09
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-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119155904
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150946
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
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-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155903
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111390262

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 119140323) is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is C/N=C(/NCC1CCc2ccccc21)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is BCDBYLQURPXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-22-20(23-14-18-7-6-17-4-2-3-5-19(17)18)24-15-21(8-13-27-16-21)25-9-11-26-12-10-25/h2-5,18H,6-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 388.58 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 119140323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).