1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H32IN3O3S — CID 119146101

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)C1
InChIInChI=1S/C18H31N3O3S.HI/c22-25(23)7-5-14(12-25)10-19-18(20-11-16-2-1-6-24-16)21-17-9-13-3-4-15(17)8-13;/h13-17H,1-12H2,(H2,19,20,21);1H
InChIKeyTWYBVRSYGOGGPV-UHFFFAOYSA-N
MW497.44 g/mol
LogP1.94
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119146101) has the molecular formula C18H32IN3O3S and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119146101
Molecular FormulaC18H32IN3O3S
Molecular Weight497.44 g/mol
Exact Mass497.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)C1
InChIInChI=1S/C18H31N3O3S.HI/c22-25(23)7-5-14(12-25)10-19-18(20-11-16-2-1-6-24-16)21-17-9-13-3-4-15(17)8-13;/h13-17H,1-12H2,(H2,19,20,21);1H
InChIKeyTWYBVRSYGOGGPV-UHFFFAOYSA-N
XLogP1.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 51.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 119146127
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111766473
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1,1-dioxo-N-(oxolan-2-ylmethyl)thiane-4-carboxamide
CID 110849495
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 119146251
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
CID 79554926
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 119146101) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.O=S1(=O)CCC(C/N=C(\NCC2CCCO2)NC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is TWYBVRSYGOGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S.HI/c22-25(23)7-5-14(12-25)10-19-18(20-11-16-2-1-6-24-16)21-17-9-13-3-4-15(17)8-13;/h13-17H,1-12H2,(H2,19,20,21);1H.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 497.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119146101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).