cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium

C31H35FN5OS+ — CID 3591015

IUPACcyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+](Cc3ccc(F)cc3)C3CCCCC3)c3ccccc23)c(C)c1
InChIInChI=1S/C31H34FN5OS/c1-21-12-17-27(22(2)18-21)33-31(39)35-34-29-26-10-6-7-11-28(26)37(30(29)38)20-36(25-8-4-3-5-9-25)19-23-13-15-24(32)16-14-23/h6-7,10-18,25,38H,3-5,8-9,19-20H2,1-2H3,(H,33,39)/p+1/b35-34+
InChIKeyPPCVNVAFDKWTAZ-XAHDOWKMSA-O
MW544.72 g/mol
LogP6.96
Rot. Bonds7

About cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium

cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 3591015) has the molecular formula C31H35FN5OS+ and a molecular weight of 544.72 g/mol. Its IUPAC name is cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID3591015
Molecular FormulaC31H35FN5OS+
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Namecyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+](Cc3ccc(F)cc3)C3CCCCC3)c3ccccc23)c(C)c1
InChIInChI=1S/C31H34FN5OS/c1-21-12-17-27(22(2)18-21)33-31(39)35-34-29-26-10-6-7-11-28(26)37(30(29)38)20-36(25-8-4-3-5-9-25)19-23-13-15-24(32)16-14-23/h6-7,10-18,25,38H,3-5,8-9,19-20H2,1-2H3,(H,33,39)/p+1/b35-34+
InChIKeyPPCVNVAFDKWTAZ-XAHDOWKMSA-O
XLogP6.96
TPSA66.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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(E)-N'-(1-methyl-2-oxoindolin-3-ylidene)-2-(p-tolylamino)acetohydrazide
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[(Z)-(1-benzyl-2-oxoindol-3-ylidene)amino]thiourea
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1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 2741160
1-(4-tert-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 136000190
N-Ethylisatin-beta-thiosemicarbazone
CID 953967
1-[(2-Oxoindol-3-yl)amino]-3-phenylthiourea
CID 837253
[[1-[(4-Fluorophenyl)methyl]-2-oxo-3-indolylidene]amino]thiourea
CID 767164
[(Z)-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]thiourea
CID 940928
2-[(3Z)-3-[(Carbamoylamino)imino]-2-oxo-2,3-dihydro-1H-indol-1-YL]-N-(4-methylphenyl)acetamide
CID 1098407

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium (CID 3591015) is cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium is Cc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+](Cc3ccc(F)cc3)C3CCCCC3)c3ccccc23)c(C)c1.
What is the InChIKey of cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is PPCVNVAFDKWTAZ-XAHDOWKMSA-O. The full InChI is InChI=1S/C31H34FN5OS/c1-21-12-17-27(22(2)18-21)33-31(39)35-34-29-26-10-6-7-11-28(26)37(30(29)38)20-36(25-8-4-3-5-9-25)19-23-13-15-24(32)16-14-23/h6-7,10-18,25,38H,3-5,8-9,19-20H2,1-2H3,(H,33,39)/p+1/b35-34+.
What are the key properties of cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium?
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 544.72 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 3591015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).