benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate

C24H23N5O2S — CID 168613221

IUPACbenzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C24H23N5O2S/c25-24(32-17-18-6-2-1-3-7-18)27-26-15-19-10-11-22(23(14-19)29(30)31)28-13-12-20-8-4-5-9-21(20)16-28/h1-11,14-15H,12-13,16-17H2,(H2,25,27)
InChIKeyBXTCAVPTMHYHPT-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.74
Rot. Bonds6

About benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate (PubChem CID 168613221) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate
PubChem CID168613221
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Namebenzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C24H23N5O2S/c25-24(32-17-18-6-2-1-3-7-18)27-26-15-19-10-11-22(23(14-19)29(30)31)28-13-12-20-8-4-5-9-21(20)16-28/h1-11,14-15H,12-13,16-17H2,(H2,25,27)
InChIKeyBXTCAVPTMHYHPT-UHFFFAOYSA-N
XLogP4.74
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate 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

benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168612099
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
CID 168612131
benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612358
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613029
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 94849783
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate (CID 168613221) is benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The InChIKey is BXTCAVPTMHYHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c25-24(32-17-18-6-2-1-3-7-18)27-26-15-19-10-11-22(23(14-19)29(30)31)28-13-12-20-8-4-5-9-21(20)16-28/h1-11,14-15H,12-13,16-17H2,(H2,25,27).
What are the key properties of benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate has a molecular weight of 445.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).