O-(dibenzylamino) carbamothioate

C15H16N2OS — CID 175100548

IUPACO-(dibenzylamino) carbamothioate
SMILESNC(=S)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H16N2OS/c16-15(19)18-17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,19)
InChIKeyLXIUUIYTLJNNEJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.86
Rot. Bonds5

About O-(dibenzylamino) carbamothioate

O-(dibenzylamino) carbamothioate (PubChem CID 175100548) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is O-(dibenzylamino) carbamothioate.

Molecular Properties

Compound NameO-(dibenzylamino) carbamothioate
PubChem CID175100548
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameO-(dibenzylamino) carbamothioate
SMILESNC(=S)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H16N2OS/c16-15(19)18-17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,19)
InChIKeyLXIUUIYTLJNNEJ-UHFFFAOYSA-N
XLogP2.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzylthiourea
CID 3517261
1-benzyl-1-sulfanylthiourea;hydrochloride
CID 174993681
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
2-(dibenzylsulfamoyl)propanethioamide
CID 130160660
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-phenyl-2-sulfanylidenepropanamide
CID 22372575
O-carbamothioyl N-benzylcarbamothioate
CID 87476638
sodium;benzylthiourea;hydride
CID 173079334
1-benzyl-1-chlorourea
CID 23442758

Frequently Asked Questions

What is the IUPAC name of O-(dibenzylamino) carbamothioate?
The IUPAC name of O-(dibenzylamino) carbamothioate (CID 175100548) is O-(dibenzylamino) carbamothioate.
What is the SMILES notation for O-(dibenzylamino) carbamothioate?
The canonical SMILES for O-(dibenzylamino) carbamothioate is NC(=S)ON(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of O-(dibenzylamino) carbamothioate?
The InChIKey is LXIUUIYTLJNNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c16-15(19)18-17(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,19).
What are the key properties of O-(dibenzylamino) carbamothioate?
O-(dibenzylamino) carbamothioate has a molecular weight of 272.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(dibenzylamino) carbamothioate is sourced from PubChem (CID 175100548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).