1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C15H30N4O2S — CID 111141941

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H30N4O2S/c1-12(2)19-7-4-5-13(10-19)9-17-15(16-3)18-14-6-8-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyDALXJMNIFOHTFO-UHFFFAOYSA-N
MW330.50 g/mol
LogP0.46
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111141941) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111141941
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H30N4O2S/c1-12(2)19-7-4-5-13(10-19)9-17-15(16-3)18-14-6-8-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H2,16,17,18)
InChIKeyDALXJMNIFOHTFO-UHFFFAOYSA-N
XLogP0.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 50.46
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]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

1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915556
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111910757
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
1-(2-methoxyethyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110940126
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109470017
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111140958

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111141941) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCCN(C(C)C)C1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is DALXJMNIFOHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-12(2)19-7-4-5-13(10-19)9-17-15(16-3)18-14-6-8-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 330.50 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111141941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).