dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea

C17H20Cl2CuN4S — CID 3005727

IUPACdichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCN(CC)C(=S)NN=C(c1ccccc1)c1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C17H20N4S.2ClH.Cu/c1-3-21(4-2)17(22)20-19-16(14-10-6-5-7-11-14)15-12-8-9-13-18-15;;;/h5-13H,3-4H2,1-2H3,(H,20,22);2*1H;/q;;;+2/p-2
InChIKeyLJELTDNNYDQMOP-UHFFFAOYSA-L
MW446.89 g/mol
LogP4.43
Rot. Bonds5

About dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea

dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 3005727) has the molecular formula C17H20Cl2CuN4S and a molecular weight of 446.89 g/mol. Its IUPAC name is dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Namedichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID3005727
Molecular FormulaC17H20Cl2CuN4S
Molecular Weight446.89 g/mol
Exact Mass445.01
IUPAC Namedichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCN(CC)C(=S)NN=C(c1ccccc1)c1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C17H20N4S.2ClH.Cu/c1-3-21(4-2)17(22)20-19-16(14-10-6-5-7-11-14)15-12-8-9-13-18-15;;;/h5-13H,3-4H2,1-2H3,(H,20,22);2*1H;/q;;;+2/p-2
InChIKeyLJELTDNNYDQMOP-UHFFFAOYSA-L
XLogP4.43
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.43
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

1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
CID 16749582
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
1-(3-chlorophenyl)-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005029
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
CID 145284856
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 143919676
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559

Frequently Asked Questions

What is the IUPAC name of dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea (CID 3005727) is dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea is CCN(CC)C(=S)NN=C(c1ccccc1)c1ccccn1.Cl[Cu]Cl.
What is the InChIKey of dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is LJELTDNNYDQMOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H20N4S.2ClH.Cu/c1-3-21(4-2)17(22)20-19-16(14-10-6-5-7-11-14)15-12-8-9-13-18-15;;;/h5-13H,3-4H2,1-2H3,(H,20,22);2*1H;/q;;;+2/p-2.
What are the key properties of dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 446.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 3005727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).