1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C16H32N4O2S — CID 111321360

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H32N4O2S/c1-16(2,20-8-5-4-6-9-20)13-19-15(17-3)18-11-14-7-10-23(21,22)12-14/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyHBUSFKYZWYGSGX-UHFFFAOYSA-N
MW344.53 g/mol
LogP0.85
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111321360) has the molecular formula C16H32N4O2S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111321360
Molecular FormulaC16H32N4O2S
Molecular Weight344.53 g/mol
Exact Mass344.22
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C16H32N4O2S/c1-16(2,20-8-5-4-6-9-20)13-19-15(17-3)18-11-14-7-10-23(21,22)12-14/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyHBUSFKYZWYGSGX-UHFFFAOYSA-N
XLogP0.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 50.85
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-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111140958
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111838104
2-(1,1-dioxothiolan-3-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 86908004
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
2-methyl-1-[(4-methylcyclohexyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313640
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
CID 111774992

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111321360) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is C/N=C(\NCC1CCS(=O)(=O)C1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is HBUSFKYZWYGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S/c1-16(2,20-8-5-4-6-9-20)13-19-15(17-3)18-11-14-7-10-23(21,22)12-14/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 344.53 g/mol, XLogP of 0.85, 5 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)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111321360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).