1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea

C21H48N6O8SSi2 — CID 102174342

IUPAC1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea
SMILESCCO[Si](CCCNC(=O)NNC(=S)NNC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H48N6O8SSi2/c1-7-30-37(31-8-2,32-9-3)17-13-15-22-19(28)24-26-21(36)27-25-20(29)23-16-14-18-38(33-10-4,34-11-5)35-12-6/h7-18H2,1-6H3,(H2,22,24,28)(H2,23,25,29)(H2,26,27,36)
InChIKeyPSDFQZCHLDGGIS-UHFFFAOYSA-N
MW600.89 g/mol
LogP1.76
Rot. Bonds20

About 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea

1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea (PubChem CID 102174342) has the molecular formula C21H48N6O8SSi2 and a molecular weight of 600.89 g/mol. Its IUPAC name is 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea.

Molecular Properties

Compound Name1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea
PubChem CID102174342
Molecular FormulaC21H48N6O8SSi2
Molecular Weight600.89 g/mol
Exact Mass600.28
IUPAC Name1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea
SMILESCCO[Si](CCCNC(=O)NNC(=S)NNC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H48N6O8SSi2/c1-7-30-37(31-8-2,32-9-3)17-13-15-22-19(28)24-26-21(36)27-25-20(29)23-16-14-18-38(33-10-4,34-11-5)35-12-6/h7-18H2,1-6H3,(H2,22,24,28)(H2,23,25,29)(H2,26,27,36)
InChIKeyPSDFQZCHLDGGIS-UHFFFAOYSA-N
XLogP1.76
TPSA161.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea 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

1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
CID 102321543
CID 102321543
O-methyl N-(3-triethoxysilylpropyl)carbamothioate
CID 87560870
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea
CID 100991329
1-butyl-3-(8-oxo-12-triethoxysilyldodecyl)urea
CID 58571374
3-triethoxysilylpropan-1-amine;3-triethoxysilylpropylurea
CID 88634615
N-(3-triethoxysilylpropyl)hexanamide
CID 71321496
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299

Frequently Asked Questions

What is the IUPAC name of 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea?
The IUPAC name of 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea (CID 102174342) is 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea.
What is the SMILES notation for 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea?
The canonical SMILES for 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea is CCO[Si](CCCNC(=O)NNC(=S)NNC(=O)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea?
The InChIKey is PSDFQZCHLDGGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N6O8SSi2/c1-7-30-37(31-8-2,32-9-3)17-13-15-22-19(28)24-26-21(36)27-25-20(29)23-16-14-18-38(33-10-4,34-11-5)35-12-6/h7-18H2,1-6H3,(H2,22,24,28)(H2,23,25,29)(H2,26,27,36).
What are the key properties of 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea?
1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea has a molecular weight of 600.89 g/mol, XLogP of 1.76, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea is sourced from PubChem (CID 102174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).