1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine

C13H24N4O2S — CID 119162414

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(=O)N(C)C1
InChIInChI=1S/C13H24N4O2S/c1-14-12(15-8-13(19)5-6-20-9-13)16-10-3-4-11(18)17(2)7-10/h10,19H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyYKIBDSUXJKEYIR-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.36
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine (PubChem CID 119162414) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
PubChem CID119162414
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(=O)N(C)C1
InChIInChI=1S/C13H24N4O2S/c1-14-12(15-8-13(19)5-6-20-9-13)16-10-3-4-11(18)17(2)7-10/h10,19H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyYKIBDSUXJKEYIR-UHFFFAOYSA-N
XLogP-0.36
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.36
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'}

Analyze 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
1-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158572
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160705
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 119149766
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158630
2-ethyl-1-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 64667638
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156287
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156291
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine (CID 119162414) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine is C/N=C(\NCC1(O)CCSC1)NC1CCC(=O)N(C)C1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
The InChIKey is YKIBDSUXJKEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-14-12(15-8-13(19)5-6-20-9-13)16-10-3-4-11(18)17(2)7-10/h10,19H,3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine has a molecular weight of 300.43 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine is sourced from PubChem (CID 119162414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).