1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine

C16H29N3O2S — CID 119115695

IUPAC1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCCCC1
InChIInChI=1S/C16H29N3O2S/c1-13(2)10-17-16(19-15-6-4-3-5-7-15)18-11-14-8-9-22(20,21)12-14/h14-15H,1,3-12H2,2H3,(H2,17,18,19)
InChIKeyWMYKNDMHXPMTCF-UHFFFAOYSA-N
MW327.49 g/mol
LogP1.87
Rot. Bonds5

About 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine

1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 119115695) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID119115695
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCCCC1
InChIInChI=1S/C16H29N3O2S/c1-13(2)10-17-16(19-15-6-4-3-5-7-15)18-11-14-8-9-22(20,21)12-14/h14-15H,1,3-12H2,2H3,(H2,17,18,19)
InChIKeyWMYKNDMHXPMTCF-UHFFFAOYSA-N
XLogP1.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.87
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-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
CID 119129865
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-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 119139258
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143257
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide
CID 111141509
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 119146127
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 119150873
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321360
N-cycloheptyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222590

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine (CID 119115695) is 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is WMYKNDMHXPMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-13(2)10-17-16(19-15-6-4-3-5-7-15)18-11-14-8-9-22(20,21)12-14/h14-15H,1,3-12H2,2H3,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 327.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 119115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).