[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate

C25H15Cl5N2O2S — CID 152911301

IUPAC[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate
SMILESN#CSc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
InChIInChI=1S/C25H15Cl5N2O2S/c26-15-8-14(9-16(27)10-15)22-23(25(22,29)30)24(34)32-17-3-6-20(28)19(11-17)21(33)7-13-1-4-18(5-2-13)35-12-31/h1-6,8-11,22-23H,7H2,(H,32,34)
InChIKeyUHGJOCMUNNCORV-UHFFFAOYSA-N
MW584.74 g/mol
LogP8.17
Rot. Bonds7

About [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate

[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate (PubChem CID 152911301) has the molecular formula C25H15Cl5N2O2S and a molecular weight of 584.74 g/mol. Its IUPAC name is [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate
PubChem CID152911301
Molecular FormulaC25H15Cl5N2O2S
Molecular Weight584.74 g/mol
Exact Mass581.93
IUPAC Name[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate
SMILESN#CSc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
InChIInChI=1S/C25H15Cl5N2O2S/c26-15-8-14(9-16(27)10-15)22-23(25(22,29)30)24(34)32-17-3-6-20(28)19(11-17)21(33)7-13-1-4-18(5-2-13)35-12-31/h1-6,8-11,22-23H,7H2,(H,32,34)
InChIKeyUHGJOCMUNNCORV-UHFFFAOYSA-N
XLogP8.17
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl]azanium chloride
CID 158483690
2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 146795788
2,2-dichloro-N-[4-chloro-3-[2-[3-methyl-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148868341
2,2-dichloro-N-[4-chloro-3-[2-[4-(triazol-1-yl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 149429405
N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 147965755
2,2-dichloro-3-(3,5-dichlorophenyl)-N-[3-[2-(4-fluorophenyl)acetyl]-4-formylphenyl]cyclopropane-1-carboxamide
CID 160756230
2,2-dichloro-N-[4-chloro-3-[2-(2,3,4-trifluorophenyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148562302
2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148806850
2,2-dichloro-N-[4-chloro-3-[2-[3,4-difluoro-5-(1-fluoroethenyl)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 147576133
N-[3-[2-(6-amino-2-pyridinyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148932292
2,2-dichloro-N-[4-chloro-3-[2-[(4-fluorophenyl)methoxy]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 146783199
2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122615562

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate?
The IUPAC name of [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate (CID 152911301) is [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate?
The canonical SMILES for [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate is N#CSc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1.
What is the InChIKey of [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate?
The InChIKey is UHGJOCMUNNCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl5N2O2S/c26-15-8-14(9-16(27)10-15)22-23(25(22,29)30)24(34)32-17-3-6-20(28)19(11-17)21(33)7-13-1-4-18(5-2-13)35-12-31/h1-6,8-11,22-23H,7H2,(H,32,34).
What are the key properties of [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate?
[4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate has a molecular weight of 584.74 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]phenyl] thiocyanate is sourced from PubChem (CID 152911301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).