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

C20H32N4O4S — CID 111143146

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O4S/c1-3-5-6-16(4-2)13-21-20(23-18-11-12-29(27,28)15-18)22-14-17-7-9-19(10-8-17)24(25)26/h7-10,16,18H,3-6,11-15H2,1-2H3,(H2,21,22,23)
InChIKeyNLOVQNHBUNCQBE-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.03
Rot. Bonds10

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

1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111143146) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111143146
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O4S/c1-3-5-6-16(4-2)13-21-20(23-18-11-12-29(27,28)15-18)22-14-17-7-9-19(10-8-17)24(25)26/h7-10,16,18H,3-6,11-15H2,1-2H3,(H2,21,22,23)
InChIKeyNLOVQNHBUNCQBE-UHFFFAOYSA-N
XLogP3.03
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.03
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-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111766716
1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111766719
1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111893735
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111792344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111143146) is 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine is CCCCC(CC)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is NLOVQNHBUNCQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-3-5-6-16(4-2)13-21-20(23-18-11-12-29(27,28)15-18)22-14-17-7-9-19(10-8-17)24(25)26/h7-10,16,18H,3-6,11-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 424.57 g/mol, XLogP of 3.03, 10 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)-3-(2-ethylhexyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111143146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).