1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea

C23H29N7OS — CID 135585480

IUPAC1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
SMILESCCN(CC)C(=S)/N=N/c1c(O)n(CN2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H29N7OS/c1-3-28(4-2)23(32)26-25-21-18-9-5-6-10-19(18)30(22(21)31)17-27-13-15-29(16-14-27)20-11-7-8-12-24-20/h5-12,31H,3-4,13-17H2,1-2H3/b26-25+
InChIKeyZVIFWMQYLDGHSK-OCEACIFDSA-N
MW451.60 g/mol
LogP4.23
Rot. Bonds6

About 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea

1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea (PubChem CID 135585480) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
PubChem CID135585480
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
SMILESCCN(CC)C(=S)/N=N/c1c(O)n(CN2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H29N7OS/c1-3-28(4-2)23(32)26-25-21-18-9-5-6-10-19(18)30(22(21)31)17-27-13-15-29(16-14-27)20-11-7-8-12-24-20/h5-12,31H,3-4,13-17H2,1-2H3/b26-25+
InChIKeyZVIFWMQYLDGHSK-OCEACIFDSA-N
XLogP4.23
TPSA72.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
CID 135491435
[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642
1-[(4-methylpiperazin-1-yl)methyl]-3-phenyldiazenylindol-2-ol
CID 3292938
N-[1-[2-(diethylamino)ethyl]-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
CID 135734527
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 135476535
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135537774
ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 135863233
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940
(1R)-1-(1-ethylindol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanol
CID 51872224
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea?
The IUPAC name of 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea (CID 135585480) is 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea.
What is the SMILES notation for 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea?
The canonical SMILES for 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea is CCN(CC)C(=S)/N=N/c1c(O)n(CN2CCN(c3ccccn3)CC2)c2ccccc12.
What is the InChIKey of 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea?
The InChIKey is ZVIFWMQYLDGHSK-OCEACIFDSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-3-28(4-2)23(32)26-25-21-18-9-5-6-10-19(18)30(22(21)31)17-27-13-15-29(16-14-27)20-11-7-8-12-24-20/h5-12,31H,3-4,13-17H2,1-2H3/b26-25+.
What are the key properties of 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea?
1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea has a molecular weight of 451.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-hydroxy-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea is sourced from PubChem (CID 135585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).