1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea

C15H20N4OS2 — CID 135816440

IUPAC1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCCCSC)c2ccccc21
InChIInChI=1S/C15H20N4OS2/c1-3-19-12-8-5-4-7-11(12)13(14(19)20)17-18-15(21)16-9-6-10-22-2/h4-5,7-8,20H,3,6,9-10H2,1-2H3,(H,16,21)/b18-17+
InChIKeyWHABVZAKOWMBJK-ISLYRVAYSA-N
MW336.49 g/mol
LogP4.08
Rot. Bonds6

About 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea

1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 135816440) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
PubChem CID135816440
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCCCSC)c2ccccc21
InChIInChI=1S/C15H20N4OS2/c1-3-19-12-8-5-4-7-11(12)13(14(19)20)17-18-15(21)16-9-6-10-22-2/h4-5,7-8,20H,3,6,9-10H2,1-2H3,(H,16,21)/b18-17+
InChIKeyWHABVZAKOWMBJK-ISLYRVAYSA-N
XLogP4.08
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 135747711
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442
4-amino-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642229
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea (CID 135816440) is 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea is CCn1c(O)c(/N=N/C(=S)NCCCSC)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is WHABVZAKOWMBJK-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-3-19-12-8-5-4-7-11(12)13(14(19)20)17-18-15(21)16-9-6-10-22-2/h4-5,7-8,20H,3,6,9-10H2,1-2H3,(H,16,21)/b18-17+.
What are the key properties of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea?
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 336.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 135816440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).