2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine

C16H33N3O2S — CID 111212745

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C16H33N3O2S/c1-4-6-7-8-9-14(3)19-16(17-5-2)18-12-15-10-11-22(20,21)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyFFISCGRHASEQIV-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.34
Rot. Bonds9

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine (PubChem CID 111212745) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
PubChem CID111212745
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C16H33N3O2S/c1-4-6-7-8-9-14(3)19-16(17-5-2)18-12-15-10-11-22(20,21)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyFFISCGRHASEQIV-UHFFFAOYSA-N
XLogP2.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111691280
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine (CID 111212745) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/CC1CCS(=O)(=O)C1)NCC.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine?
The InChIKey is FFISCGRHASEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-4-6-7-8-9-14(3)19-16(17-5-2)18-12-15-10-11-22(20,21)13-15/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine has a molecular weight of 331.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111212745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).