isothiocyanic acid;3-trimethoxysilylpropan-1-amine

C7H18N2O3SSi — CID 172722891

IUPACisothiocyanic acid;3-trimethoxysilylpropan-1-amine
SMILESCO[Si](CCCN)(OC)OC.N=C=S
InChIInChI=1S/C6H17NO3Si.CHNS/c1-8-11(9-2,10-3)6-4-5-7;2-1-3/h4-7H2,1-3H3;2H
InChIKeyGTFQQHDFIJLJEO-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.88
Rot. Bonds6

About isothiocyanic acid;3-trimethoxysilylpropan-1-amine

isothiocyanic acid;3-trimethoxysilylpropan-1-amine (PubChem CID 172722891) has the molecular formula C7H18N2O3SSi and a molecular weight of 238.38 g/mol. Its IUPAC name is isothiocyanic acid;3-trimethoxysilylpropan-1-amine.

Molecular Properties

Compound Nameisothiocyanic acid;3-trimethoxysilylpropan-1-amine
PubChem CID172722891
Molecular FormulaC7H18N2O3SSi
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Nameisothiocyanic acid;3-trimethoxysilylpropan-1-amine
SMILESCO[Si](CCCN)(OC)OC.N=C=S
InChIInChI=1S/C6H17NO3Si.CHNS/c1-8-11(9-2,10-3)6-4-5-7;2-1-3/h4-7H2,1-3H3;2H
InChIKeyGTFQQHDFIJLJEO-UHFFFAOYSA-N
XLogP0.88
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(oxygen(2-));titanium(4+);3-trimethoxysilylpropan-1-amine
CID 161482517
cyclobutane;3-trimethoxysilylpropan-1-amine
CID 175187694
ethane;methanol;bis(3-trimethoxysilylpropan-1-amine)
CID 158708863
methanol;3-trimethoxysilylpropan-1-amine;hydrochloride
CID 174963553
36-trimethoxysilylhexatriacontan-1-amine
CID 87680936
33-trimethoxysilyltritriacontan-1-amine
CID 87686996
3-silylpropan-1-amine;3-trimethoxysilylpropan-1-amine
CID 158758636
N'-(2-aminoethyl)ethane-1,2-diamine;3-trimethoxysilylpropan-1-amine
CID 158654505
hexane-1,6-diamine;isothiocyanic acid
CID 172829744
3-[methoxy-di(propan-2-yloxy)silyl]propan-1-amine
CID 140917139
3-[diethoxy(methoxy)silyl]propan-1-amine;3-[ethoxy(dimethoxy)silyl]propan-1-amine;3-trimethoxysilylpropan-1-amine
CID 159243688
N,N-dimethyl-3-trimethoxysilylpropan-1-amine;3-trimethoxysilylpropan-1-amine
CID 87575509

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;3-trimethoxysilylpropan-1-amine?
The IUPAC name of isothiocyanic acid;3-trimethoxysilylpropan-1-amine (CID 172722891) is isothiocyanic acid;3-trimethoxysilylpropan-1-amine.
What is the SMILES notation for isothiocyanic acid;3-trimethoxysilylpropan-1-amine?
The canonical SMILES for isothiocyanic acid;3-trimethoxysilylpropan-1-amine is CO[Si](CCCN)(OC)OC.N=C=S.
What is the InChIKey of isothiocyanic acid;3-trimethoxysilylpropan-1-amine?
The InChIKey is GTFQQHDFIJLJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17NO3Si.CHNS/c1-8-11(9-2,10-3)6-4-5-7;2-1-3/h4-7H2,1-3H3;2H.
What are the key properties of isothiocyanic acid;3-trimethoxysilylpropan-1-amine?
isothiocyanic acid;3-trimethoxysilylpropan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;3-trimethoxysilylpropan-1-amine is sourced from PubChem (CID 172722891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).