1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea

C29H30F3N6OS+ — CID 4615320

IUPAC1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc23)c(C)c1
InChIInChI=1S/C29H29F3N6OS/c1-19-10-11-24(20(2)16-19)33-28(40)35-34-26-23-8-3-4-9-25(23)38(27(26)39)18-36-12-14-37(15-13-36)22-7-5-6-21(17-22)29(30,31)32/h3-11,16-17,39H,12-15,18H2,1-2H3,(H,33,40)/p+1/b35-34+
InChIKeyFFNGHGSMYVSRMM-XAHDOWKMSA-O
MW567.66 g/mol
LogP5.83
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea

1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea (PubChem CID 4615320) has the molecular formula C29H30F3N6OS+ and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea
PubChem CID4615320
Molecular FormulaC29H30F3N6OS+
Molecular Weight567.66 g/mol
Exact Mass567.21
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc23)c(C)c1
InChIInChI=1S/C29H29F3N6OS/c1-19-10-11-24(20(2)16-19)33-28(40)35-34-26-23-8-3-4-9-25(23)38(27(26)39)18-36-12-14-37(15-13-36)22-7-5-6-21(17-22)29(30,31)32/h3-11,16-17,39H,12-15,18H2,1-2H3,(H,33,40)/p+1/b35-34+
InChIKeyFFNGHGSMYVSRMM-XAHDOWKMSA-O
XLogP5.83
TPSA69.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46529469
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea (CID 4615320) is 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea is Cc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea?
The InChIKey is FFNGHGSMYVSRMM-XAHDOWKMSA-O. The full InChI is InChI=1S/C29H29F3N6OS/c1-19-10-11-24(20(2)16-19)33-28(40)35-34-26-23-8-3-4-9-25(23)38(27(26)39)18-36-12-14-37(15-13-36)22-7-5-6-21(17-22)29(30,31)32/h3-11,16-17,39H,12-15,18H2,1-2H3,(H,33,40)/p+1/b35-34+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea?
1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea has a molecular weight of 567.66 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea is sourced from PubChem (CID 4615320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).