bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)

C29H28Br2Cl2N6O2S2V — CID 5273633

IUPACbis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)
SMILESCO.O=[V+2].S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl.S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl
InChIInChI=1S/2C14H13BrClN3S.CH4O.O.V/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16;1-2;;/h2*1-6,9H,7-8H2,(H2,17,18,19,20);2H,1H3;;/q;;;;+2/p-2
InChIKeyQCHKKFFBKGWIBM-UHFFFAOYSA-L
MW838.37 g/mol
LogP8.73
Rot. Bonds8

About bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)

bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+) (PubChem CID 5273633) has the molecular formula C29H28Br2Cl2N6O2S2V and a molecular weight of 838.37 g/mol. Its IUPAC name is bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+).

Molecular Properties

Compound Namebis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)
PubChem CID5273633
Molecular FormulaC29H28Br2Cl2N6O2S2V
Molecular Weight838.37 g/mol
Exact Mass834.89
IUPAC Namebis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)
SMILESCO.O=[V+2].S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl.S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl
InChIInChI=1S/2C14H13BrClN3S.CH4O.O.V/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16;1-2;;/h2*1-6,9H,7-8H2,(H2,17,18,19,20);2H,1H3;;/q;;;;+2/p-2
InChIKeyQCHKKFFBKGWIBM-UHFFFAOYSA-L
XLogP8.73
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.37
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Bromopyridin-2-yl)-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 3001768
1-(3-Bromo-2-pyridinyl)-3-[2-(2-chloro-6-fluorophenyl)ethyl]thiourea
CID 19704063
3-(5-Bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-[2-(2-chlorophenyl)ethyl]amino]-1-[2-(2-fluorophenyl)ethyl]thiourea
CID 87979064
3-(5-Bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea
CID 91123026
1-(3-Bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 19703364
1-(3-Bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19703970
1-(5-Bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 87979066
1-(3-Bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
CID 140378231
1-[3-[(5-Bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[1-(pyridin-2-ylamino)propyl]thiourea
CID 140411355
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
CID 159694439
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine;methane
CID 162147064
1-(5-Bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 10247711

Frequently Asked Questions

What is the IUPAC name of bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)?
The IUPAC name of bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+) (CID 5273633) is bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+).
What is the SMILES notation for bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)?
The canonical SMILES for bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+) is CO.O=[V+2].S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl.S=C([N-]c1ccc(Br)cn1)NCCc1ccccc1Cl.
What is the InChIKey of bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)?
The InChIKey is QCHKKFFBKGWIBM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H13BrClN3S.CH4O.O.V/c2*15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16;1-2;;/h2*1-6,9H,7-8H2,(H2,17,18,19,20);2H,1H3;;/q;;;;+2/p-2.
What are the key properties of bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+)?
bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+) has a molecular weight of 838.37 g/mol, XLogP of 8.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5-bromo-2-pyridinyl)-[2-(2-chlorophenyl)ethylcarbamothioyl]azanide);methanol;oxovanadium(2+) is sourced from PubChem (CID 5273633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).