[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper

C12H18Cl2CuN4S — CID 135413030

IUPAC[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
SMILESCl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NCCCC
InChIInChI=1S/C12H18N4S.2ClH.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,(H2,13,15,16,17);2*1H;/q;;;+2/p-2
InChIKeyHUNPQMPQMRHRLS-UHFFFAOYSA-L
MW384.82 g/mol
LogP3.23
Rot. Bonds5

About [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper

[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper (PubChem CID 135413030) has the molecular formula C12H18Cl2CuN4S and a molecular weight of 384.82 g/mol. Its IUPAC name is [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper.

Molecular Properties

Compound Name[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
PubChem CID135413030
Molecular FormulaC12H18Cl2CuN4S
Molecular Weight384.82 g/mol
Exact Mass382.99
IUPAC Name[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
SMILESCl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NCCCC
InChIInChI=1S/C12H18N4S.2ClH.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,(H2,13,15,16,17);2*1H;/q;;;+2/p-2
InChIKeyHUNPQMPQMRHRLS-UHFFFAOYSA-L
XLogP3.23
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
CID 135431936
1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3005785
copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 50911193
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430
copper [[methyl(2-pyridin-2-ylethyl)amino]-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide
CID 5235739
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
dichlorocopper;[diethylamino(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3389171
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
2-[(6-methyl-2-pyridinyl)methylideneamino]ethanol
CID 102086230
3-[(6-methyl-2-pyridinyl)methylideneamino]-1,1-dipropylthiourea
CID 3005700
(E)-1-(6-methyl-2-pyridinyl)hept-1-en-3-one
CID 102344407
copper [methylamino(sulfoniumylidene)methyl]-[1-(6-methyl-2-pyridinyl)ethylideneamino]azanide
CID 135496473

Frequently Asked Questions

What is the IUPAC name of [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The IUPAC name of [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper (CID 135413030) is [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper.
What is the SMILES notation for [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The canonical SMILES for [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper is Cl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NCCCC.
What is the InChIKey of [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The InChIKey is HUNPQMPQMRHRLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18N4S.2ClH.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,(H2,13,15,16,17);2*1H;/q;;;+2/p-2.
What are the key properties of [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
[butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper has a molecular weight of 384.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [butylamino(sulfoniumylidene)methyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper is sourced from PubChem (CID 135413030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).