O-carbamothioyl N-benzylcarbamothioate

C9H10N2OS2 — CID 87476638

IUPACO-carbamothioyl N-benzylcarbamothioate
SMILESNC(=S)OC(=S)NCc1ccccc1
InChIInChI=1S/C9H10N2OS2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,14)
InChIKeyMUHRQJMLOLYMSV-UHFFFAOYSA-N
MW226.33 g/mol
LogP1.32
Rot. Bonds2

About O-carbamothioyl N-benzylcarbamothioate

O-carbamothioyl N-benzylcarbamothioate (PubChem CID 87476638) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is O-carbamothioyl N-benzylcarbamothioate.

Molecular Properties

Compound NameO-carbamothioyl N-benzylcarbamothioate
PubChem CID87476638
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC NameO-carbamothioyl N-benzylcarbamothioate
SMILESNC(=S)OC(=S)NCc1ccccc1
InChIInChI=1S/C9H10N2OS2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,14)
InChIKeyMUHRQJMLOLYMSV-UHFFFAOYSA-N
XLogP1.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;benzylthiourea;hydride
CID 173079334
O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
CID 13171479
N-benzylethanethioamide
CID 3598879
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
benzene;benzylurea;hydrazine
CID 68793593
(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
N'-(2-amino-2-sulfanylideneethyl)-N-benzyloxamide
CID 43316161
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
2-(benzylcarbamothioylamino)acetamide
CID 123762736
O-(5-methylhexan-2-yl) N-benzylcarbamothioate
CID 57002847
carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
CID 88720175
N'-benzyloxamide
CID 561416

Frequently Asked Questions

What is the IUPAC name of O-carbamothioyl N-benzylcarbamothioate?
The IUPAC name of O-carbamothioyl N-benzylcarbamothioate (CID 87476638) is O-carbamothioyl N-benzylcarbamothioate.
What is the SMILES notation for O-carbamothioyl N-benzylcarbamothioate?
The canonical SMILES for O-carbamothioyl N-benzylcarbamothioate is NC(=S)OC(=S)NCc1ccccc1.
What is the InChIKey of O-carbamothioyl N-benzylcarbamothioate?
The InChIKey is MUHRQJMLOLYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,14).
What are the key properties of O-carbamothioyl N-benzylcarbamothioate?
O-carbamothioyl N-benzylcarbamothioate has a molecular weight of 226.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-carbamothioyl N-benzylcarbamothioate is sourced from PubChem (CID 87476638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).