4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide

C23H28N6O3S — CID 18536308

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(C(=S)Nc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C23H28N6O3S/c24-22(25)28-12-9-17-5-6-19(13-18(17)14-28)32-15-16-7-10-27(11-8-16)23(33)26-20-3-1-2-4-21(20)29(30)31/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,33)
InChIKeyDQARLBOKYWIVIQ-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.33
Rot. Bonds5

About 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide (PubChem CID 18536308) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide
PubChem CID18536308
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(C(=S)Nc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C23H28N6O3S/c24-22(25)28-12-9-17-5-6-19(13-18(17)14-28)32-15-16-7-10-27(11-8-16)23(33)26-20-3-1-2-4-21(20)29(30)31/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,33)
InChIKeyDQARLBOKYWIVIQ-UHFFFAOYSA-N
XLogP3.33
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide (CID 18536308) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide is [H]/N=C(\N)N1CCc2ccc(OCC3CCN(C(=S)Nc4ccccc4[N+](=O)[O-])CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide?
The InChIKey is DQARLBOKYWIVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c24-22(25)28-12-9-17-5-6-19(13-18(17)14-28)32-15-16-7-10-27(11-8-16)23(33)26-20-3-1-2-4-21(20)29(30)31/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,33).
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide has a molecular weight of 468.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(2-nitrophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 18536308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).