2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide

C17H22N2OS — CID 2428526

IUPAC2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
SMILESCC(C)C(=O)NC(=S)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C17H22N2OS/c1-11(2)16(20)18-15(21)10-14-17(3,4)12-8-6-7-9-13(12)19(14)5/h6-11H,1-5H3,(H,18,20,21)/b14-10-
InChIKeyVRHNANJHHIYHQJ-UVTDQMKNSA-N
MW302.44 g/mol
LogP3.40
Rot. Bonds2

About 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide

2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide (PubChem CID 2428526) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
PubChem CID2428526
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
SMILESCC(C)C(=O)NC(=S)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C17H22N2OS/c1-11(2)16(20)18-15(21)10-14-17(3,4)12-8-6-7-9-13(12)19(14)5/h6-11H,1-5H3,(H,18,20,21)/b14-10-
InChIKeyVRHNANJHHIYHQJ-UVTDQMKNSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 4255167
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 23735552
N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 3659255
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 2337318
(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
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
CID 24577749
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
sodium;benzoyl chloride;N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]benzamide;1,3,3-trimethyl-2-methylideneindole;thiocyanate
CID 159810560

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide?
The IUPAC name of 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide (CID 2428526) is 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide?
The canonical SMILES for 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide is CC(C)C(=O)NC(=S)/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide?
The InChIKey is VRHNANJHHIYHQJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11(2)16(20)18-15(21)10-14-17(3,4)12-8-6-7-9-13(12)19(14)5/h6-11H,1-5H3,(H,18,20,21)/b14-10-.
What are the key properties of 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide?
2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide has a molecular weight of 302.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide is sourced from PubChem (CID 2428526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).