benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)

C14H14Cl2N3RuS+ — CID 86574279

IUPACbenzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
SMILESCl[Ru+].NC(=S)N/N=C/c1ccc(Cl)cc1.c1ccccc1
InChIInChI=1S/C8H8ClN3S.C6H6.ClH.Ru/c9-7-3-1-6(2-4-7)5-11-12-8(10)13;1-2-4-6-5-3-1;;/h1-5H,(H3,10,12,13);1-6H;1H;/q;;;+2/p-1/b11-5+;;;
InChIKeyCAJRQYUDEBAEKI-WVYPJBOLSA-M
MW428.33 g/mol
LogP3.88
Rot. Bonds2

About benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)

benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+) (PubChem CID 86574279) has the molecular formula C14H14Cl2N3RuS+ and a molecular weight of 428.33 g/mol. Its IUPAC name is benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+).

Molecular Properties

Compound Namebenzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
PubChem CID86574279
Molecular FormulaC14H14Cl2N3RuS+
Molecular Weight428.33 g/mol
Exact Mass427.93
IUPAC Namebenzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
SMILESCl[Ru+].NC(=S)N/N=C/c1ccc(Cl)cc1.c1ccccc1
InChIInChI=1S/C8H8ClN3S.C6H6.ClH.Ru/c9-7-3-1-6(2-4-7)5-11-12-8(10)13;1-2-4-6-5-3-1;;/h1-5H,(H3,10,12,13);1-6H;1H;/q;;;+2/p-1/b11-5+;;;
InChIKeyCAJRQYUDEBAEKI-WVYPJBOLSA-M
XLogP3.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.88
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

[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
N-[(E)-benzylideneamino]-4-chlorobenzenecarbothioamide
CID 170856085
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
CID 168535926
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815

Frequently Asked Questions

What is the IUPAC name of benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)?
The IUPAC name of benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+) (CID 86574279) is benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+).
What is the SMILES notation for benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)?
The canonical SMILES for benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+) is Cl[Ru+].NC(=S)N/N=C/c1ccc(Cl)cc1.c1ccccc1.
What is the InChIKey of benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)?
The InChIKey is CAJRQYUDEBAEKI-WVYPJBOLSA-M. The full InChI is InChI=1S/C8H8ClN3S.C6H6.ClH.Ru/c9-7-3-1-6(2-4-7)5-11-12-8(10)13;1-2-4-6-5-3-1;;/h1-5H,(H3,10,12,13);1-6H;1H;/q;;;+2/p-1/b11-5+;;;.
What are the key properties of benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)?
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+) has a molecular weight of 428.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+) is sourced from PubChem (CID 86574279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).