N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

C19H20N2OS — CID 23735552

IUPACN-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1C(=CC(=S)Nc2ccc(O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2OS/c1-19(2)15-6-4-5-7-16(15)21(3)17(19)12-18(23)20-13-8-10-14(22)11-9-13/h4-12,22H,1-3H3,(H,20,23)
InChIKeySZQUBBWETHXSQI-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.44
Rot. Bonds2

About N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (PubChem CID 23735552) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
PubChem CID23735552
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1C(=CC(=S)Nc2ccc(O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H20N2OS/c1-19(2)15-6-4-5-7-16(15)21(3)17(19)12-18(23)20-13-8-10-14(22)11-9-13/h4-12,22H,1-3H3,(H,20,23)
InChIKeySZQUBBWETHXSQI-UHFFFAOYSA-N
XLogP4.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 3659255
2-methyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 4255167
2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428526
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
4-hydroxy-N-[[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 2392923
N-(4-methylphenyl)-N'-[(Z)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 9155558
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
N-[4-[(3S)-2,5-dioxo-3-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrrolidin-1-yl]phenyl]acetamide
CID 1179629

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (CID 23735552) is N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is CN1C(=CC(=S)Nc2ccc(O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The InChIKey is SZQUBBWETHXSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-19(2)15-6-4-5-7-16(15)21(3)17(19)12-18(23)20-13-8-10-14(22)11-9-13/h4-12,22H,1-3H3,(H,20,23).
What are the key properties of N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide has a molecular weight of 324.45 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is sourced from PubChem (CID 23735552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).