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

C12H23IN4O2S — CID 119162139

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C12H22N4O2S.HI/c1-13-11(15-7-12(18)4-5-19-8-12)16-9-2-3-10(17)14-6-9;/h9,18H,2-8H2,1H3,(H,14,17)(H2,13,15,16);1H
InChIKeyDQJXDYPDMVAYSH-UHFFFAOYSA-N
MW414.31 g/mol
LogP-0.08
Rot. Bonds3

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

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119162139) has the molecular formula C12H23IN4O2S and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119162139
Molecular FormulaC12H23IN4O2S
Molecular Weight414.31 g/mol
Exact Mass414.06
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C12H22N4O2S.HI/c1-13-11(15-7-12(18)4-5-19-8-12)16-9-2-3-10(17)14-6-9;/h9,18H,2-8H2,1H3,(H,14,17)(H2,13,15,16);1H
InChIKeyDQJXDYPDMVAYSH-UHFFFAOYSA-N
XLogP-0.08
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119162414
2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153906
1-cyclobutyl-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119153908
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
2-methyl-1-(6-oxopiperidin-3-yl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155071
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156132
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
2-[[N'-methyl-N-(6-oxopiperidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158441
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119152554
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 119156133
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155076
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146433

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119162139) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(\NCC1(O)CCSC1)NC1CCC(=O)NC1.I.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is DQJXDYPDMVAYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S.HI/c1-13-11(15-7-12(18)4-5-19-8-12)16-9-2-3-10(17)14-6-9;/h9,18H,2-8H2,1H3,(H,14,17)(H2,13,15,16);1H.
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 414.31 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 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-(6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119162139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).