2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine

C13H26N4OS — CID 119145854

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)NCC1CCCO1
InChIInChI=1S/C13H26N4OS/c1-14-13(16-11-12-3-2-8-18-12)15-4-5-17-6-9-19-10-7-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyTYJBGTKOYJRNAQ-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.38
Rot. Bonds5

About 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine (PubChem CID 119145854) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
PubChem CID119145854
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)NCC1CCCO1
InChIInChI=1S/C13H26N4OS/c1-14-13(16-11-12-3-2-8-18-12)15-4-5-17-6-9-19-10-7-17/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyTYJBGTKOYJRNAQ-UHFFFAOYSA-N
XLogP0.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.38
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-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833136
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111500018
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
2-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 119130029
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine (CID 119145854) is 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine is C/N=C(/NCCN1CCSCC1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The InChIKey is TYJBGTKOYJRNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-14-13(16-11-12-3-2-8-18-12)15-4-5-17-6-9-19-10-7-17/h12H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine has a molecular weight of 286.44 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine is sourced from PubChem (CID 119145854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).