ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate

C16H18N4O3S — CID 135731078

IUPACethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
SMILESC=CCNC(=S)/N=N/c1c(O)n(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C16H18N4O3S/c1-3-9-17-16(24)19-18-14-11-7-5-6-8-12(11)20(15(14)22)10-13(21)23-4-2/h3,5-8,22H,1,4,9-10H2,2H3,(H,17,24)/b19-18+
InChIKeyWNKIZHMWXNSFNQ-VHEBQXMUSA-N
MW346.41 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate

ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate (PubChem CID 135731078) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
PubChem CID135731078
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nameethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
SMILESC=CCNC(=S)/N=N/c1c(O)n(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C16H18N4O3S/c1-3-9-17-16(24)19-18-14-11-7-5-6-8-12(11)20(15(14)22)10-13(21)23-4-2/h3,5-8,22H,1,4,9-10H2,2H3,(H,17,24)/b19-18+
InChIKeyWNKIZHMWXNSFNQ-VHEBQXMUSA-N
XLogP3.05
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.05
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
ethyl 2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
CID 135784615
ethyl 2-[2-hydroxy-3-[(3-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135673822
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
ethyl 2-[2-hydroxy-3-(pyridine-3-carbonyldiazenyl)indol-1-yl]acetate
CID 1365617
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
ethyl 2-[3-[(2,2-diphenylcyclopropanecarbonyl)diazenyl]-2-hydroxyindol-1-yl]acetate
CID 3317811
methyl 2-[2-hydroxy-3-[(2-methylbenzoyl)diazenyl]indol-1-yl]acetate
CID 135604079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate (CID 135731078) is ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate is C=CCNC(=S)/N=N/c1c(O)n(CC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate?
The InChIKey is WNKIZHMWXNSFNQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-9-17-16(24)19-18-14-11-7-5-6-8-12(11)20(15(14)22)10-13(21)23-4-2/h3,5-8,22H,1,4,9-10H2,2H3,(H,17,24)/b19-18+.
What are the key properties of ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate?
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate has a molecular weight of 346.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate is sourced from PubChem (CID 135731078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).