O-benzyl N-(benzylideneamino)carbamothioate

C15H14N2OS — CID 154153240

IUPACO-benzyl N-(benzylideneamino)carbamothioate
SMILESS=C(NN=Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14N2OS/c19-15(18-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,19)
InChIKeyQPHSDUVXZCNBQS-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.11
Rot. Bonds4

About O-benzyl N-(benzylideneamino)carbamothioate

O-benzyl N-(benzylideneamino)carbamothioate (PubChem CID 154153240) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is O-benzyl N-(benzylideneamino)carbamothioate.

Molecular Properties

Compound NameO-benzyl N-(benzylideneamino)carbamothioate
PubChem CID154153240
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC NameO-benzyl N-(benzylideneamino)carbamothioate
SMILESS=C(NN=Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14N2OS/c19-15(18-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,19)
InChIKeyQPHSDUVXZCNBQS-UHFFFAOYSA-N
XLogP3.11
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
O-benzyl N-aminocarbamothioate
CID 54554304
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
N-[(4-hydroxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4937790
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(benzylideneamino)carbamothioate?
The IUPAC name of O-benzyl N-(benzylideneamino)carbamothioate (CID 154153240) is O-benzyl N-(benzylideneamino)carbamothioate.
What is the SMILES notation for O-benzyl N-(benzylideneamino)carbamothioate?
The canonical SMILES for O-benzyl N-(benzylideneamino)carbamothioate is S=C(NN=Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of O-benzyl N-(benzylideneamino)carbamothioate?
The InChIKey is QPHSDUVXZCNBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c19-15(18-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13/h1-11H,12H2,(H,17,19).
What are the key properties of O-benzyl N-(benzylideneamino)carbamothioate?
O-benzyl N-(benzylideneamino)carbamothioate has a molecular weight of 270.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(benzylideneamino)carbamothioate is sourced from PubChem (CID 154153240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).