(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

C20H20F2N2S2 — CID 2337318

IUPAC(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1/C(=C\C(=S)Nc2ccc(SC(F)F)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20F2N2S2/c1-20(2)15-6-4-5-7-16(15)24(3)17(20)12-18(25)23-13-8-10-14(11-9-13)26-19(21)22/h4-12,19H,1-3H3,(H,23,25)/b17-12-
InChIKeyMIRPCVABSLEFHJ-ATVHPVEESA-N
MW390.52 g/mol
LogP6.05
Rot. Bonds4

About (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide

(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (PubChem CID 2337318) has the molecular formula C20H20F2N2S2 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.

Molecular Properties

Compound Name(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
PubChem CID2337318
Molecular FormulaC20H20F2N2S2
Molecular Weight390.52 g/mol
Exact Mass390.10
IUPAC Name(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
SMILESCN1/C(=C\C(=S)Nc2ccc(SC(F)F)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20F2N2S2/c1-20(2)15-6-4-5-7-16(15)24(3)17(20)12-18(25)23-13-8-10-14(11-9-13)26-19(21)22/h4-12,19H,1-3H3,(H,23,25)/b17-12-
InChIKeyMIRPCVABSLEFHJ-ATVHPVEESA-N
XLogP6.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.05
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

N-(4-hydroxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 23735552
(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 2376526
N-naphthalen-1-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 3659255
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428526
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(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
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
N-[4-[(3S)-2,5-dioxo-3-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrrolidin-1-yl]phenyl]acetamide
CID 1179629
methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
CID 24577749
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The IUPAC name of (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide (CID 2337318) is (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide.
What is the SMILES notation for (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The canonical SMILES for (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is CN1/C(=C\C(=S)Nc2ccc(SC(F)F)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
The InChIKey is MIRPCVABSLEFHJ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20F2N2S2/c1-20(2)15-6-4-5-7-16(15)24(3)17(20)12-18(25)23-13-8-10-14(11-9-13)26-19(21)22/h4-12,19H,1-3H3,(H,23,25)/b17-12-.
What are the key properties of (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide?
(2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide has a molecular weight of 390.52 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide is sourced from PubChem (CID 2337318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).