1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea

C21H28N4O4SSi — CID 155602705

IUPAC1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea
SMILESCO[Si](CCCNC(=O)NCCSc1cc2cccnc2c2ncccc12)(OC)OC
InChIInChI=1S/C21H28N4O4SSi/c1-27-31(28-2,29-3)14-6-11-24-21(26)25-12-13-30-18-15-16-7-4-9-22-19(16)20-17(18)8-5-10-23-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,24,25,26)
InChIKeyNVQXNTWDISHHCV-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.44
Rot. Bonds11

About 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea

1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea (PubChem CID 155602705) has the molecular formula C21H28N4O4SSi and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea
PubChem CID155602705
Molecular FormulaC21H28N4O4SSi
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea
SMILESCO[Si](CCCNC(=O)NCCSc1cc2cccnc2c2ncccc12)(OC)OC
InChIInChI=1S/C21H28N4O4SSi/c1-27-31(28-2,29-3)14-6-11-24-21(26)25-12-13-30-18-15-16-7-4-9-22-19(16)20-17(18)8-5-10-23-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,24,25,26)
InChIKeyNVQXNTWDISHHCV-UHFFFAOYSA-N
XLogP3.44
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602685
8-(1,10-phenanthrolin-5-yloxy)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602694
butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen
CID 142565649
5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
CID 11981557
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
1-quinolin-3-yl-3-(3-trimethoxysilylpropyl)urea
CID 140892825
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
1-(1,10-phenanthrolin-5-yl)propan-2-one
CID 57096123
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
CID 112975943
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
CID 43617645
methyl N-[3-[6-[(R)-amino(methoxy)methyl]quinolin-8-yl]propyl]carbamate
CID 90065169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea?
The IUPAC name of 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea (CID 155602705) is 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea.
What is the SMILES notation for 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea?
The canonical SMILES for 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea is CO[Si](CCCNC(=O)NCCSc1cc2cccnc2c2ncccc12)(OC)OC.
What is the InChIKey of 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea?
The InChIKey is NVQXNTWDISHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4SSi/c1-27-31(28-2,29-3)14-6-11-24-21(26)25-12-13-30-18-15-16-7-4-9-22-19(16)20-17(18)8-5-10-23-20/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea?
1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea has a molecular weight of 460.63 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea is sourced from PubChem (CID 155602705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).