diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium

C20H30N5O2S+ — CID 135722946

IUPACdiethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c(O)c(/N=N/C(=S)NC[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C20H29N5O2S/c1-3-24(4-2)11-12-25-17-10-6-5-9-16(17)18(19(25)26)22-23-20(28)21-14-15-8-7-13-27-15/h5-6,9-10,15,26H,3-4,7-8,11-14H2,1-2H3,(H,21,28)/p+1/b23-22+/t15-/m0/s1
InChIKeyFIWLURZITLXNOI-RTDLDRDPSA-O
MW404.56 g/mol
LogP2.41
Rot. Bonds8

About diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium

diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium (PubChem CID 135722946) has the molecular formula C20H30N5O2S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium
PubChem CID135722946
Molecular FormulaC20H30N5O2S+
Molecular Weight404.56 g/mol
Exact Mass404.21
IUPAC Namediethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c(O)c(/N=N/C(=S)NC[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C20H29N5O2S/c1-3-24(4-2)11-12-25-17-10-6-5-9-16(17)18(19(25)26)22-23-20(28)21-14-15-8-7-13-27-15/h5-6,9-10,15,26H,3-4,7-8,11-14H2,1-2H3,(H,21,28)/p+1/b23-22+/t15-/m0/s1
InChIKeyFIWLURZITLXNOI-RTDLDRDPSA-O
XLogP2.41
TPSA75.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.41
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

diethyl-[2-[3-[(2-fluorobenzoyl)diazenyl]-2-hydroxyindol-1-yl]ethyl]azanium
CID 135577249
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733278
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
3-indolo[3,2-b]quinoxalin-6-yl-N-(oxolan-2-ylmethyl)propanamide
CID 108794711
1-methyl-N-[[(2S)-oxan-2-yl]methyl]indole-3-carboxamide
CID 94201114
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-ethylindole-3-carboxylate
CID 42890150

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium (CID 135722946) is diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium is CC[NH+](CC)CCn1c(O)c(/N=N/C(=S)NC[C@@H]2CCCO2)c2ccccc21.
What is the InChIKey of diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium?
The InChIKey is FIWLURZITLXNOI-RTDLDRDPSA-O. The full InChI is InChI=1S/C20H29N5O2S/c1-3-24(4-2)11-12-25-17-10-6-5-9-16(17)18(19(25)26)22-23-20(28)21-14-15-8-7-13-27-15/h5-6,9-10,15,26H,3-4,7-8,11-14H2,1-2H3,(H,21,28)/p+1/b23-22+/t15-/m0/s1.
What are the key properties of diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium?
diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium has a molecular weight of 404.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium is sourced from PubChem (CID 135722946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).