copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea

C12H18CuN4S+2 — CID 50911193

IUPACcopper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cccc(C)n1.[Cu+2]
InChIInChI=1S/C12H18N4S.Cu/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11;/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17);/q;+2
InChIKeyAMOYXCCYCKQZBH-UHFFFAOYSA-N
MW313.92 g/mol
LogP1.99
Rot. Bonds5

About copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea

copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea (PubChem CID 50911193) has the molecular formula C12H18CuN4S+2 and a molecular weight of 313.92 g/mol. Its IUPAC name is copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Namecopper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
PubChem CID50911193
Molecular FormulaC12H18CuN4S+2
Molecular Weight313.92 g/mol
Exact Mass313.05
IUPAC Namecopper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cccc(C)n1.[Cu+2]
InChIInChI=1S/C12H18N4S.Cu/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11;/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17);/q;+2
InChIKeyAMOYXCCYCKQZBH-UHFFFAOYSA-N
XLogP1.99
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 51.99
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
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
3-[(6-methyl-2-pyridinyl)methylideneamino]-1,1-dipropylthiourea
CID 3005700
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307

Frequently Asked Questions

What is the IUPAC name of copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The IUPAC name of copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea (CID 50911193) is copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea is CCCCNC(=S)NN=Cc1cccc(C)n1.[Cu+2].
What is the InChIKey of copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The InChIKey is AMOYXCCYCKQZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S.Cu/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11;/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17);/q;+2.
What are the key properties of copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea has a molecular weight of 313.92 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 50911193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).