1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea

C30H40N6OS — CID 135863225

IUPAC1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)/N=N/c1c(O)n(CN2CCN(C3CCCCC3)CC2)c2ccccc12
InChIInChI=1S/C30H40N6OS/c1-3-22-11-10-12-23(4-2)27(22)31-30(38)33-32-28-25-15-8-9-16-26(25)36(29(28)37)21-34-17-19-35(20-18-34)24-13-6-5-7-14-24/h8-12,15-16,24,37H,3-7,13-14,17-21H2,1-2H3,(H,31,38)/b33-32+
InChIKeyKVHYAORSGXITEK-ULIFNZDWSA-N
MW532.76 g/mol
LogP6.86
Rot. Bonds7

About 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea

1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea (PubChem CID 135863225) has the molecular formula C30H40N6OS and a molecular weight of 532.76 g/mol. Its IUPAC name is 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
PubChem CID135863225
Molecular FormulaC30H40N6OS
Molecular Weight532.76 g/mol
Exact Mass532.30
IUPAC Name1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)/N=N/c1c(O)n(CN2CCN(C3CCCCC3)CC2)c2ccccc12
InChIInChI=1S/C30H40N6OS/c1-3-22-11-10-12-23(4-2)27(22)31-30(38)33-32-28-25-15-8-9-16-26(25)36(29(28)37)21-34-17-19-35(20-18-34)24-13-6-5-7-14-24/h8-12,15-16,24,37H,3-7,13-14,17-21H2,1-2H3,(H,31,38)/b33-32+
InChIKeyKVHYAORSGXITEK-ULIFNZDWSA-N
XLogP6.86
TPSA68.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 135863233
[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642
N'-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-N-phenyloxamide
CID 3838815
1-[(4-methylpiperazin-1-yl)methyl]-3-phenyldiazenylindol-2-ol
CID 3292938
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-4-carboxamide
CID 1366307
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135537774
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
CID 2024237
3-[(4-methylphenyl)diazenyl]-1-(morpholin-4-ylmethyl)indol-2-ol
CID 4311773
1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
CID 135585480
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]-1-(piperidin-1-ylmethyl)indol-2-ol
CID 3554621

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea (CID 135863225) is 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea is CCc1cccc(CC)c1NC(=S)/N=N/c1c(O)n(CN2CCN(C3CCCCC3)CC2)c2ccccc12.
What is the InChIKey of 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea?
The InChIKey is KVHYAORSGXITEK-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H40N6OS/c1-3-22-11-10-12-23(4-2)27(22)31-30(38)33-32-28-25-15-8-9-16-26(25)36(29(28)37)21-34-17-19-35(20-18-34)24-13-6-5-7-14-24/h8-12,15-16,24,37H,3-7,13-14,17-21H2,1-2H3,(H,31,38)/b33-32+.
What are the key properties of 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea?
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea has a molecular weight of 532.76 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea is sourced from PubChem (CID 135863225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).