N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

C23H22N2S — CID 3659255

IUPACN-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1C(=CC(=S)Nc2cccc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C23H22N2S/c1-23(2)18-12-6-7-14-20(18)25(3)21(23)15-22(26)24-19-13-8-10-16-9-4-5-11-17(16)19/h4-15H,1-3H3,(H,24,26)
InChIKeyZRYLWVHWQRHXGX-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.89
Rot. Bonds2

About N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (PubChem CID 3659255) has the molecular formula C23H22N2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
PubChem CID3659255
Molecular FormulaC23H22N2S
Molecular Weight358.51 g/mol
Exact Mass358.15
IUPAC NameN-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1C(=CC(=S)Nc2cccc3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C23H22N2S/c1-23(2)18-12-6-7-14-20(18)25(3)21(23)15-22(26)24-19-13-8-10-16-9-4-5-11-17(16)19/h4-15H,1-3H3,(H,24,26)
InChIKeyZRYLWVHWQRHXGX-UHFFFAOYSA-N
XLogP5.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 23735552
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
(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 2337318
(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
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(3E)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2480408
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The IUPAC name of N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (CID 3659255) is N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.
What is the SMILES notation for N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The canonical SMILES for N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is CN1C(=CC(=S)Nc2cccc3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The InChIKey is ZRYLWVHWQRHXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S/c1-23(2)18-12-6-7-14-20(18)25(3)21(23)15-22(26)24-19-13-8-10-16-9-4-5-11-17(16)19/h4-15H,1-3H3,(H,24,26).
What are the key properties of N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide has a molecular weight of 358.51 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is sourced from PubChem (CID 3659255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).