bis(O-benzyl carbamothioate);methanol;zinc

C17H22N2O3S2Zn — CID 174883043

IUPACbis(O-benzyl carbamothioate);methanol;zinc
SMILESCO.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1.[Zn]
InChIInChI=1S/2C8H9NOS.CH4O.Zn/c2*9-8(11)10-6-7-4-2-1-3-5-7;1-2;/h2*1-5H,6H2,(H2,9,11);2H,1H3;
InChIKeySYUGGMNFWCFPAL-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.50
Rot. Bonds4

About bis(O-benzyl carbamothioate);methanol;zinc

bis(O-benzyl carbamothioate);methanol;zinc (PubChem CID 174883043) has the molecular formula C17H22N2O3S2Zn and a molecular weight of 431.90 g/mol. Its IUPAC name is bis(O-benzyl carbamothioate);methanol;zinc.

Molecular Properties

Compound Namebis(O-benzyl carbamothioate);methanol;zinc
PubChem CID174883043
Molecular FormulaC17H22N2O3S2Zn
Molecular Weight431.90 g/mol
Exact Mass430.04
IUPAC Namebis(O-benzyl carbamothioate);methanol;zinc
SMILESCO.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1.[Zn]
InChIInChI=1S/2C8H9NOS.CH4O.Zn/c2*9-8(11)10-6-7-4-2-1-3-5-7;1-2;/h2*1-5H,6H2,(H2,9,11);2H,1H3;
InChIKeySYUGGMNFWCFPAL-UHFFFAOYSA-N
XLogP2.50
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
bis(O-benzyl carbamothioate);tetrabutylazanium
CID 175257170
O-benzyl ethanethioate;hydrochloride
CID 140957923
O-benzyl chloromethanethioate
CID 15014336
ethoxy(phenylmethoxy)methanethione
CID 87556980
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl acetate;carbamic acid
CID 159542161
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl acetate
CID 8785
benzyl N-carbamothioylcarbamate
CID 23366039

Frequently Asked Questions

What is the IUPAC name of bis(O-benzyl carbamothioate);methanol;zinc?
The IUPAC name of bis(O-benzyl carbamothioate);methanol;zinc (CID 174883043) is bis(O-benzyl carbamothioate);methanol;zinc.
What is the SMILES notation for bis(O-benzyl carbamothioate);methanol;zinc?
The canonical SMILES for bis(O-benzyl carbamothioate);methanol;zinc is CO.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1.[Zn].
What is the InChIKey of bis(O-benzyl carbamothioate);methanol;zinc?
The InChIKey is SYUGGMNFWCFPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9NOS.CH4O.Zn/c2*9-8(11)10-6-7-4-2-1-3-5-7;1-2;/h2*1-5H,6H2,(H2,9,11);2H,1H3;.
What are the key properties of bis(O-benzyl carbamothioate);methanol;zinc?
bis(O-benzyl carbamothioate);methanol;zinc has a molecular weight of 431.90 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(O-benzyl carbamothioate);methanol;zinc is sourced from PubChem (CID 174883043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).