1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol

C13H32N2O3S3Si — CID 175189447

IUPAC1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol
SMILESCCCNC(=S)NSCCC.CO[Si](CCCS)(OC)OC
InChIInChI=1S/C7H16N2S2.C6H16O3SSi/c1-3-5-8-7(10)9-11-6-4-2;1-7-11(8-2,9-3)6-4-5-10/h3-6H2,1-2H3,(H2,8,9,10);10H,4-6H2,1-3H3
InChIKeyJQXUNBTVIFICAX-UHFFFAOYSA-N
MW388.70 g/mol
LogP3.10
Rot. Bonds11

About 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol

1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol (PubChem CID 175189447) has the molecular formula C13H32N2O3S3Si and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol.

Molecular Properties

Compound Name1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol
PubChem CID175189447
Molecular FormulaC13H32N2O3S3Si
Molecular Weight388.70 g/mol
Exact Mass388.13
IUPAC Name1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol
SMILESCCCNC(=S)NSCCC.CO[Si](CCCS)(OC)OC
InChIInChI=1S/C7H16N2S2.C6H16O3SSi/c1-3-5-8-7(10)9-11-6-4-2;1-7-11(8-2,9-3)6-4-5-10/h3-6H2,1-2H3,(H2,8,9,10);10H,4-6H2,1-3H3
InChIKeyJQXUNBTVIFICAX-UHFFFAOYSA-N
XLogP3.10
TPSA51.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.70
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol?
The IUPAC name of 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol (CID 175189447) is 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol.
What is the SMILES notation for 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol?
The canonical SMILES for 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol is CCCNC(=S)NSCCC.CO[Si](CCCS)(OC)OC.
What is the InChIKey of 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol?
The InChIKey is JQXUNBTVIFICAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S2.C6H16O3SSi/c1-3-5-8-7(10)9-11-6-4-2;1-7-11(8-2,9-3)6-4-5-10/h3-6H2,1-2H3,(H2,8,9,10);10H,4-6H2,1-3H3.
What are the key properties of 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol?
1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol has a molecular weight of 388.70 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-propylsulfanylthiourea;3-trimethoxysilylpropane-1-thiol is sourced from PubChem (CID 175189447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).