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

C19H28N4O4S — CID 111766719

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC1CCCCC1N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O4S/c1-14-4-2-3-5-18(14)22-19(21-16-10-11-28(26,27)13-16)20-12-15-6-8-17(9-7-15)23(24)25/h6-9,14,16,18H,2-5,10-13H2,1H3,(H2,20,21,22)
InChIKeyXFRIDBPYOXWQAB-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.40
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111766719) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111766719
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC1CCCCC1N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O4S/c1-14-4-2-3-5-18(14)22-19(21-16-10-11-28(26,27)13-16)20-12-15-6-8-17(9-7-15)23(24)25/h6-9,14,16,18H,2-5,10-13H2,1H3,(H2,20,21,22)
InChIKeyXFRIDBPYOXWQAB-UHFFFAOYSA-N
XLogP2.40
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.40
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111893735
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-(2-bicyclo[2.2.1]heptanyl)-3-cyclopropyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111495578
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111495704
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110958280

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111766719) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine is CC1CCCCC1N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is XFRIDBPYOXWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-14-4-2-3-5-18(14)22-19(21-16-10-11-28(26,27)13-16)20-12-15-6-8-17(9-7-15)23(24)25/h6-9,14,16,18H,2-5,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 408.52 g/mol, XLogP of 2.40, 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)-3-(2-methylcyclohexyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111766719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).