2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine

C13H25N5OS — CID 119153906

IUPAC2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCSCC1)NC1CCC(=O)NC1
InChIInChI=1S/C13H25N5OS/c1-14-13(17-11-2-3-12(19)16-10-11)15-4-5-18-6-8-20-9-7-18/h11H,2-10H2,1H3,(H,16,19)(H2,14,15,17)
InChIKeyGKCQHWJTCCDDAI-UHFFFAOYSA-N
MW299.44 g/mol
LogP-0.52
Rot. Bonds4

About 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine

2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine (PubChem CID 119153906) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine
PubChem CID119153906
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCSCC1)NC1CCC(=O)NC1
InChIInChI=1S/C13H25N5OS/c1-14-13(17-11-2-3-12(19)16-10-11)15-4-5-18-6-8-20-9-7-18/h11H,2-10H2,1H3,(H,16,19)(H2,14,15,17)
InChIKeyGKCQHWJTCCDDAI-UHFFFAOYSA-N
XLogP-0.52
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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

2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155071
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153800
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
1-cyclobutyl-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119153908
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119154337
2-[[N'-methyl-N-(6-oxopiperidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158441
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119159768
1-cyclopropyl-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111123536
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155076
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119145854
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157103

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine (CID 119153906) is 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCSCC1)NC1CCC(=O)NC1.
What is the InChIKey of 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The InChIKey is GKCQHWJTCCDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-14-13(17-11-2-3-12(19)16-10-11)15-4-5-18-6-8-20-9-7-18/h11H,2-10H2,1H3,(H,16,19)(H2,14,15,17).
What are the key properties of 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine has a molecular weight of 299.44 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine is sourced from PubChem (CID 119153906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).