1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

C22H26N4O4S — CID 111893735

IUPAC1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(/NC2CCc3ccccc3C2)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N4O4S/c27-26(28)21-9-5-16(6-10-21)14-23-22(25-20-11-12-31(29,30)15-20)24-19-8-7-17-3-1-2-4-18(17)13-19/h1-6,9-10,19-20H,7-8,11-15H2,(H2,23,24,25)
InChIKeyNYYIXNWSEHKKRA-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (PubChem CID 111893735) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
PubChem CID111893735
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(/NC2CCc3ccccc3C2)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N4O4S/c27-26(28)21-9-5-16(6-10-21)14-23-22(25-20-11-12-31(29,30)15-20)24-19-8-7-17-3-1-2-4-18(17)13-19/h1-6,9-10,19-20H,7-8,11-15H2,(H2,23,24,25)
InChIKeyNYYIXNWSEHKKRA-UHFFFAOYSA-N
XLogP2.37
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111766719
1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111906861
1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111766716
1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111143146
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)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648
1-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111495578
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (CID 111893735) is 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is O=[N+]([O-])c1ccc(C/N=C(/NC2CCc3ccccc3C2)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The InChIKey is NYYIXNWSEHKKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c27-26(28)21-9-5-16(6-10-21)14-23-22(25-20-11-12-31(29,30)15-20)24-19-8-7-17-3-1-2-4-18(17)13-19/h1-6,9-10,19-20H,7-8,11-15H2,(H2,23,24,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine has a molecular weight of 442.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is sourced from PubChem (CID 111893735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).