copper;bis(4-bromobenzoate);1,3-diphenylthiourea

C27H20Br2CuN2O4S — CID 173358818

IUPACcopper;bis(4-bromobenzoate);1,3-diphenylthiourea
SMILESO=C([O-])c1ccc(Br)cc1.O=C([O-])c1ccc(Br)cc1.S=C(Nc1ccccc1)Nc1ccccc1.[Cu+2]
InChIInChI=1S/C13H12N2S.2C7H5BrO2.Cu/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*8-6-3-1-5(2-4-6)7(9)10;/h1-10H,(H2,14,15,16);2*1-4H,(H,9,10);/q;;;+2/p-2
InChIKeyYXRSLVDCLHVJCV-UHFFFAOYSA-L
MW691.89 g/mol
LogP5.12
Rot. Bonds4

About copper;bis(4-bromobenzoate);1,3-diphenylthiourea

copper;bis(4-bromobenzoate);1,3-diphenylthiourea (PubChem CID 173358818) has the molecular formula C27H20Br2CuN2O4S and a molecular weight of 691.89 g/mol. Its IUPAC name is copper;bis(4-bromobenzoate);1,3-diphenylthiourea.

Molecular Properties

Compound Namecopper;bis(4-bromobenzoate);1,3-diphenylthiourea
PubChem CID173358818
Molecular FormulaC27H20Br2CuN2O4S
Molecular Weight691.89 g/mol
Exact Mass688.88
IUPAC Namecopper;bis(4-bromobenzoate);1,3-diphenylthiourea
SMILESO=C([O-])c1ccc(Br)cc1.O=C([O-])c1ccc(Br)cc1.S=C(Nc1ccccc1)Nc1ccccc1.[Cu+2]
InChIInChI=1S/C13H12N2S.2C7H5BrO2.Cu/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*8-6-3-1-5(2-4-6)7(9)10;/h1-10H,(H2,14,15,16);2*1-4H,(H,9,10);/q;;;+2/p-2
InChIKeyYXRSLVDCLHVJCV-UHFFFAOYSA-L
XLogP5.12
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.89
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylcarbamoyl)benzoate
CID 158012761
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
potassium 4-[(4-bromobenzoyl)amino]benzoate
CID 144812194
1-(4-bromobenzenecarbothioyl)-3-phenylurea
CID 5007969
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
cobalt(3+) tribenzoate
CID 20537733

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-bromobenzoate);1,3-diphenylthiourea?
The IUPAC name of copper;bis(4-bromobenzoate);1,3-diphenylthiourea (CID 173358818) is copper;bis(4-bromobenzoate);1,3-diphenylthiourea.
What is the SMILES notation for copper;bis(4-bromobenzoate);1,3-diphenylthiourea?
The canonical SMILES for copper;bis(4-bromobenzoate);1,3-diphenylthiourea is O=C([O-])c1ccc(Br)cc1.O=C([O-])c1ccc(Br)cc1.S=C(Nc1ccccc1)Nc1ccccc1.[Cu+2].
What is the InChIKey of copper;bis(4-bromobenzoate);1,3-diphenylthiourea?
The InChIKey is YXRSLVDCLHVJCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12N2S.2C7H5BrO2.Cu/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;2*8-6-3-1-5(2-4-6)7(9)10;/h1-10H,(H2,14,15,16);2*1-4H,(H,9,10);/q;;;+2/p-2.
What are the key properties of copper;bis(4-bromobenzoate);1,3-diphenylthiourea?
copper;bis(4-bromobenzoate);1,3-diphenylthiourea has a molecular weight of 691.89 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-bromobenzoate);1,3-diphenylthiourea is sourced from PubChem (CID 173358818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).