[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate

C18H13Cl2N3S2 — CID 88820225

IUPAC[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate
SMILESN#CSC(C(Sc1ccc(Cl)cc1Cl)c1ccccc1)n1ccnc1
InChIInChI=1S/C18H13Cl2N3S2/c19-14-6-7-16(15(20)10-14)25-17(13-4-2-1-3-5-13)18(24-11-21)23-9-8-22-12-23/h1-10,12,17-18H
InChIKeyKZXVFAIVMICTJU-UHFFFAOYSA-N
MW406.36 g/mol
LogP6.44
Rot. Bonds6

About [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate

[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate (PubChem CID 88820225) has the molecular formula C18H13Cl2N3S2 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate
PubChem CID88820225
Molecular FormulaC18H13Cl2N3S2
Molecular Weight406.36 g/mol
Exact Mass404.99
IUPAC Name[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate
SMILESN#CSC(C(Sc1ccc(Cl)cc1Cl)c1ccccc1)n1ccnc1
InChIInChI=1S/C18H13Cl2N3S2/c19-14-6-7-16(15(20)10-14)25-17(13-4-2-1-3-5-13)18(24-11-21)23-9-8-22-12-23/h1-10,12,17-18H
InChIKeyKZXVFAIVMICTJU-UHFFFAOYSA-N
XLogP6.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulconazole
CID 5318
Butoconazole
CID 47472
Sulconazole Nitrate
CID 65495
Butoconazole Nitrate
CID 47471
1-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6604421
2-(2,4-Dichloro-phenylsulfanyl)-4-imidazol-1-ylmethyl-benzonitrile
CID 9820245
(R)-butaconazole
CID 476416
1-benzyl-2-[(4-chlorobenzyl)thio]-1H-imidazole
CID 788065
2-(2,4-Dichloro-benzenesulfinyl)-4-imidazol-1-ylmethyl-benzonitrile
CID 21697066
1-(2-(((4-Chlorophenyl)methyl)sulfinyl)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
CID 177822
1-[4-(4-Chlorophenyl)sulfanylbutyl]imidazole
CID 2922879
1-(5-chlorothiophen-2-yl)-2-(1H-imidazol-1-yl)-3-phenylpropane
CID 44579029

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate?
The IUPAC name of [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate (CID 88820225) is [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate?
The canonical SMILES for [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate is N#CSC(C(Sc1ccc(Cl)cc1Cl)c1ccccc1)n1ccnc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate?
The InChIKey is KZXVFAIVMICTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3S2/c19-14-6-7-16(15(20)10-14)25-17(13-4-2-1-3-5-13)18(24-11-21)23-9-8-22-12-23/h1-10,12,17-18H.
What are the key properties of [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate?
[2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate has a molecular weight of 406.36 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)sulfanyl-1-imidazol-1-yl-2-phenylethyl] thiocyanate is sourced from PubChem (CID 88820225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).