1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine

C13H25N3O2S — CID 119129865

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
SMILESC=C(C)C/N=C(/NCC1CCS(=O)(=O)C1)NC(C)C
InChIInChI=1S/C13H25N3O2S/c1-10(2)7-14-13(16-11(3)4)15-8-12-5-6-19(17,18)9-12/h11-12H,1,5-9H2,2-4H3,(H2,14,15,16)
InChIKeyCAGRMONHMFBJHK-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.94
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine (PubChem CID 119129865) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
PubChem CID119129865
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
SMILESC=C(C)C/N=C(/NCC1CCS(=O)(=O)C1)NC(C)C
InChIInChI=1S/C13H25N3O2S/c1-10(2)7-14-13(16-11(3)4)15-8-12-5-6-19(17,18)9-12/h11-12H,1,5-9H2,2-4H3,(H2,14,15,16)
InChIKeyCAGRMONHMFBJHK-UHFFFAOYSA-N
XLogP0.94
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
2-[(2,4-dichlorophenyl)methyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139892
1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119132811
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178445
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143257
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111000160
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714650
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119115525
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115524

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine (CID 119129865) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine is C=C(C)C/N=C(/NCC1CCS(=O)(=O)C1)NC(C)C.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine?
The InChIKey is CAGRMONHMFBJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(2)7-14-13(16-11(3)4)15-8-12-5-6-19(17,18)9-12/h11-12H,1,5-9H2,2-4H3,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine has a molecular weight of 287.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 119129865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).