S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate

C10H20N4O4SSi — CID 165008256

IUPACS-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate
SMILESCO[Si](CCCNC(=O)SC1=NN=C(N)C1)(OC)OC
InChIInChI=1S/C10H20N4O4SSi/c1-16-20(17-2,18-3)6-4-5-12-10(15)19-9-7-8(11)13-14-9/h4-7H2,1-3H3,(H2,11,13)(H,12,15)
InChIKeyJHKPMQPTKKWCOO-UHFFFAOYSA-N
MW320.45 g/mol
LogP0.77
Rot. Bonds7

About S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate

S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate (PubChem CID 165008256) has the molecular formula C10H20N4O4SSi and a molecular weight of 320.45 g/mol. Its IUPAC name is S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate.

Molecular Properties

Compound NameS-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate
PubChem CID165008256
Molecular FormulaC10H20N4O4SSi
Molecular Weight320.45 g/mol
Exact Mass320.10
IUPAC NameS-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate
SMILESCO[Si](CCCNC(=O)SC1=NN=C(N)C1)(OC)OC
InChIInChI=1S/C10H20N4O4SSi/c1-16-20(17-2,18-3)6-4-5-12-10(15)19-9-7-8(11)13-14-9/h4-7H2,1-3H3,(H2,11,13)(H,12,15)
InChIKeyJHKPMQPTKKWCOO-UHFFFAOYSA-N
XLogP0.77
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973
S-(2-methoxyethyl) N-(3-trimethoxysilylpropyl)carbamothioate
CID 155628473
propan-2-one;N'-(3-trimethoxysilylpropyl)ethane-1,2-diamine
CID 175097855
N-(3-trimethoxysilylpropyl)carbamate
CID 19019611
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
CID 58004922
2-[2,4,6-trioxo-3,5-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 59824458
6-trimethoxysilylhexylurea
CID 87148927
2-methoxy-N-(3-trimethoxysilylpropyl)acetamide
CID 102479159
2-methylsulfonyl-N-(3-trimethoxysilylpropyl)acetamide
CID 140721019
N'-(3-trimethoxysilylpropyl)methanediamine
CID 22721317
4-trimethoxysilylbutylcarbamic acid
CID 18755644
2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl N-[3-[ethyl(dimethoxy)silyl]propyl]carbamate
CID 174034551

Frequently Asked Questions

What is the IUPAC name of S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate?
The IUPAC name of S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate (CID 165008256) is S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate.
What is the SMILES notation for S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate?
The canonical SMILES for S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate is CO[Si](CCCNC(=O)SC1=NN=C(N)C1)(OC)OC.
What is the InChIKey of S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate?
The InChIKey is JHKPMQPTKKWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O4SSi/c1-16-20(17-2,18-3)6-4-5-12-10(15)19-9-7-8(11)13-14-9/h4-7H2,1-3H3,(H2,11,13)(H,12,15).
What are the key properties of S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate?
S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate has a molecular weight of 320.45 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-amino-4H-pyrazol-3-yl)] N-(3-trimethoxysilylpropyl)carbamothioate is sourced from PubChem (CID 165008256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).