1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea

C20H26N4O3S — CID 87678567

IUPAC1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea
SMILESCN(CCOCCNC(=S)NCc1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-23(16-17-6-3-2-4-7-17)11-13-27-12-10-21-20(28)22-15-18-8-5-9-19(14-18)24(25)26/h2-9,14H,10-13,15-16H2,1H3,(H2,21,22,28)
InChIKeyCQMGNZAAOTYJED-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.71
Rot. Bonds11

About 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea

1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea (PubChem CID 87678567) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea
PubChem CID87678567
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea
SMILESCN(CCOCCNC(=S)NCc1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-23(16-17-6-3-2-4-7-17)11-13-27-12-10-21-20(28)22-15-18-8-5-9-19(14-18)24(25)26/h2-9,14H,10-13,15-16H2,1H3,(H2,21,22,28)
InChIKeyCQMGNZAAOTYJED-UHFFFAOYSA-N
XLogP2.71
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
CID 10431427
2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
CID 67453315
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea?
The IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea (CID 87678567) is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea?
The canonical SMILES for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea is CN(CCOCCNC(=S)NCc1cccc([N+](=O)[O-])c1)Cc1ccccc1.
What is the InChIKey of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea?
The InChIKey is CQMGNZAAOTYJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-23(16-17-6-3-2-4-7-17)11-13-27-12-10-21-20(28)22-15-18-8-5-9-19(14-18)24(25)26/h2-9,14H,10-13,15-16H2,1H3,(H2,21,22,28).
What are the key properties of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea?
1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea has a molecular weight of 402.52 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea is sourced from PubChem (CID 87678567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).