[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten

C14H26N3SW- — CID 172958420

IUPAC[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
SMILESCC.CC.NC(=S)N/N=C/c1ccccc1.[CH2-]C.[W]
InChIInChI=1S/C8H9N3S.2C2H6.C2H5.W/c9-8(12)11-10-6-7-4-2-1-3-5-7;3*1-2;/h1-6H,(H3,9,11,12);2*1-2H3;1H2,2H3;/q;;;-1;/b10-6+;;;;
InChIKeyOMTJWBKNCGLWHY-MFFFABBQSA-N
MW452.29 g/mol
LogP3.74
Rot. Bonds2

About [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten

[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten (PubChem CID 172958420) has the molecular formula C14H26N3SW- and a molecular weight of 452.29 g/mol. Its IUPAC name is [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten.

Molecular Properties

Compound Name[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
PubChem CID172958420
Molecular FormulaC14H26N3SW-
Molecular Weight452.29 g/mol
Exact Mass452.14
IUPAC Name[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
SMILESCC.CC.NC(=S)N/N=C/c1ccccc1.[CH2-]C.[W]
InChIInChI=1S/C8H9N3S.2C2H6.C2H5.W/c9-8(12)11-10-6-7-4-2-1-3-5-7;3*1-2;/h1-6H,(H3,9,11,12);2*1-2H3;1H2,2H3;/q;;;-1;/b10-6+;;;;
InChIKeyOMTJWBKNCGLWHY-MFFFABBQSA-N
XLogP3.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(E)-benzylideneamino]urea
CID 6861419
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054

Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten?
The IUPAC name of [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten (CID 172958420) is [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten.
What is the SMILES notation for [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten?
The canonical SMILES for [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten is CC.CC.NC(=S)N/N=C/c1ccccc1.[CH2-]C.[W].
What is the InChIKey of [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten?
The InChIKey is OMTJWBKNCGLWHY-MFFFABBQSA-N. The full InChI is InChI=1S/C8H9N3S.2C2H6.C2H5.W/c9-8(12)11-10-6-7-4-2-1-3-5-7;3*1-2;/h1-6H,(H3,9,11,12);2*1-2H3;1H2,2H3;/q;;;-1;/b10-6+;;;;.
What are the key properties of [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten?
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten has a molecular weight of 452.29 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino]thiourea;ethane;ethane;tungsten is sourced from PubChem (CID 172958420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).