N-[(E)-benzylideneamino]methanethioamide

C8H8N2S — CID 87476849

IUPACN-[(E)-benzylideneamino]methanethioamide
SMILESS=CN/N=C/c1ccccc1
InChIInChI=1S/C8H8N2S/c11-7-10-9-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b9-6+
InChIKeyUVXINWHCHOKVGZ-RMKNXTFCSA-N
MW164.23 g/mol
LogP1.57
Rot. Bonds3

About N-[(E)-benzylideneamino]methanethioamide

N-[(E)-benzylideneamino]methanethioamide (PubChem CID 87476849) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]methanethioamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]methanethioamide
PubChem CID87476849
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC NameN-[(E)-benzylideneamino]methanethioamide
SMILESS=CN/N=C/c1ccccc1
InChIInChI=1S/C8H8N2S/c11-7-10-9-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b9-6+
InChIKeyUVXINWHCHOKVGZ-RMKNXTFCSA-N
XLogP1.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
N-[(E)-benzylideneamino]cyclopentanecarboxamide
CID 139230611
N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
CID 170856085
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
N-[(Z)-benzylideneamino]sulfamoyl iodide
CID 129147769
[(E)-benzylideneamino]urea
CID 6861419
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
2-N-[(Z)-benzylideneamino]benzene-1,2-diamine
CID 6255297
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
N-oxido-1-phenylmethanimine
CID 3712496

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]methanethioamide?
The IUPAC name of N-[(E)-benzylideneamino]methanethioamide (CID 87476849) is N-[(E)-benzylideneamino]methanethioamide.
What is the SMILES notation for N-[(E)-benzylideneamino]methanethioamide?
The canonical SMILES for N-[(E)-benzylideneamino]methanethioamide is S=CN/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]methanethioamide?
The InChIKey is UVXINWHCHOKVGZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H8N2S/c11-7-10-9-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b9-6+.
What are the key properties of N-[(E)-benzylideneamino]methanethioamide?
N-[(E)-benzylideneamino]methanethioamide has a molecular weight of 164.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]methanethioamide is sourced from PubChem (CID 87476849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).