1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C19H28N5O2S+ — CID 135689864

IUPAC1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCCCn1c(O)c(/N=N/C(=S)NCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C19H27N5O2S/c1-2-3-9-24-16-7-5-4-6-15(16)17(18(24)25)21-22-19(27)20-8-10-23-11-13-26-14-12-23/h4-7,25H,2-3,8-14H2,1H3,(H,20,27)/p+1/b22-21+
InChIKeyGYVBBPTXSXMTNN-QURGRASLSA-O
MW390.53 g/mol
LogP2.02
Rot. Bonds7

About 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135689864) has the molecular formula C19H28N5O2S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135689864
Molecular FormulaC19H28N5O2S+
Molecular Weight390.53 g/mol
Exact Mass390.20
IUPAC Name1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCCCn1c(O)c(/N=N/C(=S)NCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C19H27N5O2S/c1-2-3-9-24-16-7-5-4-6-15(16)17(18(24)25)21-22-19(27)20-8-10-23-11-13-26-14-12-23/h4-7,25H,2-3,8-14H2,1H3,(H,20,27)/p+1/b22-21+
InChIKeyGYVBBPTXSXMTNN-QURGRASLSA-O
XLogP2.02
TPSA75.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.02
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-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 135747711
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000
N-[2-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-3-yl]iminopyridine-2-carboxamide
CID 2006781

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135689864) is 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CCCCn1c(O)c(/N=N/C(=S)NCC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is GYVBBPTXSXMTNN-QURGRASLSA-O. The full InChI is InChI=1S/C19H27N5O2S/c1-2-3-9-24-16-7-5-4-6-15(16)17(18(24)25)21-22-19(27)20-8-10-23-11-13-26-14-12-23/h4-7,25H,2-3,8-14H2,1H3,(H,20,27)/p+1/b22-21+.
What are the key properties of 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 390.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135689864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).