1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper

C12H18Cl2CuN4S — CID 3005753

IUPAC1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
SMILESCCCCNC(=S)NN=C(C)c1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C12H18N4S.2ClH.Cu/c1-3-4-8-14-12(17)16-15-10(2)11-7-5-6-9-13-11;;;/h5-7,9H,3-4,8H2,1-2H3,(H2,14,16,17);2*1H;/q;;;+2/p-2
InChIKeyUCDJJJSEWYZSCC-UHFFFAOYSA-L
MW384.82 g/mol
LogP3.45
Rot. Bonds5

About 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper

1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper (PubChem CID 3005753) has the molecular formula C12H18Cl2CuN4S and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper.

Molecular Properties

Compound Name1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
PubChem CID3005753
Molecular FormulaC12H18Cl2CuN4S
Molecular Weight384.82 g/mol
Exact Mass382.99
IUPAC Name1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
SMILESCCCCNC(=S)NN=C(C)c1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C12H18N4S.2ClH.Cu/c1-3-4-8-14-12(17)16-15-10(2)11-7-5-6-9-13-11;;;/h5-7,9H,3-4,8H2,1-2H3,(H2,14,16,17);2*1H;/q;;;+2/p-2
InChIKeyUCDJJJSEWYZSCC-UHFFFAOYSA-L
XLogP3.45
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 135445972
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper?
The IUPAC name of 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper (CID 3005753) is 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper.
What is the SMILES notation for 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper?
The canonical SMILES for 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper is CCCCNC(=S)NN=C(C)c1ccccn1.Cl[Cu]Cl.
What is the InChIKey of 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper?
The InChIKey is UCDJJJSEWYZSCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18N4S.2ClH.Cu/c1-3-4-8-14-12(17)16-15-10(2)11-7-5-6-9-13-11;;;/h5-7,9H,3-4,8H2,1-2H3,(H2,14,16,17);2*1H;/q;;;+2/p-2.
What are the key properties of 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper?
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper has a molecular weight of 384.82 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper is sourced from PubChem (CID 3005753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).