benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)

C14H15ClN3RuS+ — CID 86574574

IUPACbenzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)
SMILESCl[Ru+].NC(=S)N/N=C/c1ccccc1.c1ccccc1
InChIInChI=1S/C8H9N3S.C6H6.ClH.Ru/c9-8(12)11-10-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;;/h1-6H,(H3,9,11,12);1-6H;1H;/q;;;+2/p-1/b10-6+;;;
InChIKeyMFFMBENNJKYRHV-DQMDRPASSA-M
MW393.89 g/mol
LogP3.23
Rot. Bonds2

About benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)

benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+) (PubChem CID 86574574) has the molecular formula C14H15ClN3RuS+ and a molecular weight of 393.89 g/mol. Its IUPAC name is benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+).

Molecular Properties

Compound Namebenzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)
PubChem CID86574574
Molecular FormulaC14H15ClN3RuS+
Molecular Weight393.89 g/mol
Exact Mass393.97
IUPAC Namebenzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)
SMILESCl[Ru+].NC(=S)N/N=C/c1ccccc1.c1ccccc1
InChIInChI=1S/C8H9N3S.C6H6.ClH.Ru/c9-8(12)11-10-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;;/h1-6H,(H3,9,11,12);1-6H;1H;/q;;;+2/p-1/b10-6+;;;
InChIKeyMFFMBENNJKYRHV-DQMDRPASSA-M
XLogP3.23
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
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

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3-Chlorobenzaldehyde thiosemicarbazone
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Cutisone
CID 6474556
[(Z)-benzylideneamino]thiourea
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Frequently Asked Questions

What is the IUPAC name of benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)?
The IUPAC name of benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+) (CID 86574574) is benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+).
What is the SMILES notation for benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)?
The canonical SMILES for benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+) is Cl[Ru+].NC(=S)N/N=C/c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)?
The InChIKey is MFFMBENNJKYRHV-DQMDRPASSA-M. The full InChI is InChI=1S/C8H9N3S.C6H6.ClH.Ru/c9-8(12)11-10-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;;/h1-6H,(H3,9,11,12);1-6H;1H;/q;;;+2/p-1/b10-6+;;;.
What are the key properties of benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+)?
benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+) has a molecular weight of 393.89 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[(E)-benzylideneamino]thiourea;chlororuthenium(1+) is sourced from PubChem (CID 86574574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).