2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H31IN4O2S — CID 119150946

IUPAC2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-17-15(18-10-14-2-6-22-11-14)19-12-16(3-9-23-13-16)20-4-7-21-8-5-20;/h14H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRXTMEIQOEAAREH-UHFFFAOYSA-N
MW470.42 g/mol
LogP1.01
Rot. Bonds5

About 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119150946) has the molecular formula C16H31IN4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID119150946
Molecular FormulaC16H31IN4O2S
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-17-15(18-10-14-2-6-22-11-14)19-12-16(3-9-23-13-16)20-4-7-21-8-5-20;/h14H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRXTMEIQOEAAREH-UHFFFAOYSA-N
XLogP1.01
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95158483
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119157801
1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111160949
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 119140323
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571579
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
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-[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 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 119150946) is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCOC1)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is RXTMEIQOEAAREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S.HI/c1-17-15(18-10-14-2-6-22-11-14)19-12-16(3-9-23-13-16)20-4-7-21-8-5-20;/h14H,2-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119150946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).