1-butyl-3-(3-triethoxysilylpropyl)thiourea

C14H32N2O3SSi — CID 14513095

IUPAC1-butyl-3-(3-triethoxysilylpropyl)thiourea
SMILESCCCCNC(=S)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C14H32N2O3SSi/c1-5-9-11-15-14(20)16-12-10-13-21(17-6-2,18-7-3)19-8-4/h5-13H2,1-4H3,(H2,15,16,20)
InChIKeyCQZAXAZOKVRPHE-UHFFFAOYSA-N
MW336.57 g/mol
LogP2.69
Rot. Bonds13

About 1-butyl-3-(3-triethoxysilylpropyl)thiourea

1-butyl-3-(3-triethoxysilylpropyl)thiourea (PubChem CID 14513095) has the molecular formula C14H32N2O3SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is 1-butyl-3-(3-triethoxysilylpropyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-triethoxysilylpropyl)thiourea
PubChem CID14513095
Molecular FormulaC14H32N2O3SSi
Molecular Weight336.57 g/mol
Exact Mass336.19
IUPAC Name1-butyl-3-(3-triethoxysilylpropyl)thiourea
SMILESCCCCNC(=S)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C14H32N2O3SSi/c1-5-9-11-15-14(20)16-12-10-13-21(17-6-2,18-7-3)19-8-4/h5-13H2,1-4H3,(H2,15,16,20)
InChIKeyCQZAXAZOKVRPHE-UHFFFAOYSA-N
XLogP2.69
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-triethoxysilylpropyl)thiourea?
The IUPAC name of 1-butyl-3-(3-triethoxysilylpropyl)thiourea (CID 14513095) is 1-butyl-3-(3-triethoxysilylpropyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-triethoxysilylpropyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-triethoxysilylpropyl)thiourea is CCCCNC(=S)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of 1-butyl-3-(3-triethoxysilylpropyl)thiourea?
The InChIKey is CQZAXAZOKVRPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O3SSi/c1-5-9-11-15-14(20)16-12-10-13-21(17-6-2,18-7-3)19-8-4/h5-13H2,1-4H3,(H2,15,16,20).
What are the key properties of 1-butyl-3-(3-triethoxysilylpropyl)thiourea?
1-butyl-3-(3-triethoxysilylpropyl)thiourea has a molecular weight of 336.57 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-triethoxysilylpropyl)thiourea is sourced from PubChem (CID 14513095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).