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

C11H16Cl2CuN4S — CID 3005763

IUPAC1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
SMILESCCCCNC(=S)NN=Cc1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C11H16N4S.2ClH.Cu/c1-2-3-7-13-11(16)15-14-9-10-6-4-5-8-12-10;;;/h4-6,8-9H,2-3,7H2,1H3,(H2,13,15,16);2*1H;/q;;;+2/p-2
InChIKeyHVGIYBRRHHSAOV-UHFFFAOYSA-L
MW370.80 g/mol
LogP3.06
Rot. Bonds5

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

1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper (PubChem CID 3005763) has the molecular formula C11H16Cl2CuN4S and a molecular weight of 370.80 g/mol. Its IUPAC name is 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper.

Molecular Properties

Compound Name1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
PubChem CID3005763
Molecular FormulaC11H16Cl2CuN4S
Molecular Weight370.80 g/mol
Exact Mass368.98
IUPAC Name1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
SMILESCCCCNC(=S)NN=Cc1ccccn1.Cl[Cu]Cl
InChIInChI=1S/C11H16N4S.2ClH.Cu/c1-2-3-7-13-11(16)15-14-9-10-6-4-5-8-12-10;;;/h4-6,8-9H,2-3,7H2,1H3,(H2,13,15,16);2*1H;/q;;;+2/p-2
InChIKeyHVGIYBRRHHSAOV-UHFFFAOYSA-L
XLogP3.06
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.06
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-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3005785
copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 50911193
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
dichlorocopper;1-(2-methoxyphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
CID 3005720
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper?
The IUPAC name of 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper (CID 3005763) is 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper.
What is the SMILES notation for 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper?
The canonical SMILES for 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper is CCCCNC(=S)NN=Cc1ccccn1.Cl[Cu]Cl.
What is the InChIKey of 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper?
The InChIKey is HVGIYBRRHHSAOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16N4S.2ClH.Cu/c1-2-3-7-13-11(16)15-14-9-10-6-4-5-8-12-10;;;/h4-6,8-9H,2-3,7H2,1H3,(H2,13,15,16);2*1H;/q;;;+2/p-2.
What are the key properties of 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper?
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper has a molecular weight of 370.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper is sourced from PubChem (CID 3005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).