1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea

C31H34ClN5OS — CID 4048745

IUPAC1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1ccc(CN(Cn2c(O)c(/N=N/C(=S)Nc3cccc(Cl)c3C)c3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C31H34ClN5OS/c1-21-15-17-23(18-16-21)19-36(24-9-4-3-5-10-24)20-37-28-14-7-6-11-25(28)29(30(37)38)34-35-31(39)33-27-13-8-12-26(32)22(27)2/h6-8,11-18,24,38H,3-5,9-10,19-20H2,1-2H3,(H,33,39)/b35-34+
InChIKeyXMFCITGQOIVIDH-XAHDOWKMSA-N
MW560.17 g/mol
LogP8.89
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea

1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 4048745) has the molecular formula C31H34ClN5OS and a molecular weight of 560.17 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
PubChem CID4048745
Molecular FormulaC31H34ClN5OS
Molecular Weight560.17 g/mol
Exact Mass559.22
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1ccc(CN(Cn2c(O)c(/N=N/C(=S)Nc3cccc(Cl)c3C)c3ccccc32)C2CCCCC2)cc1
InChIInChI=1S/C31H34ClN5OS/c1-21-15-17-23(18-16-21)19-36(24-9-4-3-5-10-24)20-37-28-14-7-6-11-25(28)29(30(37)38)34-35-31(39)33-27-13-8-12-26(32)22(27)2/h6-8,11-18,24,38H,3-5,9-10,19-20H2,1-2H3,(H,33,39)/b35-34+
InChIKeyXMFCITGQOIVIDH-XAHDOWKMSA-N
XLogP8.89
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.17
LogP ≤ 58.89
H-Bond Donors ≤ 52
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-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
CID 4048734
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
CID 135491435
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea (CID 4048745) is 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea is Cc1ccc(CN(Cn2c(O)c(/N=N/C(=S)Nc3cccc(Cl)c3C)c3ccccc32)C2CCCCC2)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is XMFCITGQOIVIDH-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H34ClN5OS/c1-21-15-17-23(18-16-21)19-36(24-9-4-3-5-10-24)20-37-28-14-7-6-11-25(28)29(30(37)38)34-35-31(39)33-27-13-8-12-26(32)22(27)2/h6-8,11-18,24,38H,3-5,9-10,19-20H2,1-2H3,(H,33,39)/b35-34+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea?
1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 560.17 g/mol, XLogP of 8.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 4048745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).