2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C24H21Cl3F6N2S2 — CID 90216417

IUPAC2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NC(C)(C)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H21Cl3F6N2S2/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+
InChIKeyXRQCRXCPJBLZBL-FNORWQNLSA-N
MW621.93 g/mol
LogP8.84
Rot. Bonds7

About 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 90216417) has the molecular formula C24H21Cl3F6N2S2 and a molecular weight of 621.93 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
PubChem CID90216417
Molecular FormulaC24H21Cl3F6N2S2
Molecular Weight621.93 g/mol
Exact Mass620.01
IUPAC Name2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NC(C)(C)C(=S)NCC(F)(F)F
InChIInChI=1S/C24H21Cl3F6N2S2/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+
InChIKeyXRQCRXCPJBLZBL-FNORWQNLSA-N
XLogP8.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-methyl-3-(5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)-but-1-enyl)-2,3-dihydro-1H-inden-1-yl)thiourea
CID 86675159
(E)-1-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-ethylthiourea
CID 86722546
1-prop-2-enyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308700
1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308791
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide
CID 89309717
2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226529
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226551
2-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 90226607
2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226697
N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226700
2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226722
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 90216417) is 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NC(C)(C)C(=S)NCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is XRQCRXCPJBLZBL-FNORWQNLSA-N. The full InChI is InChI=1S/C24H21Cl3F6N2S2/c1-12-8-13(5-7-16(24(31,32)33)14-9-17(25)19(27)18(26)10-14)4-6-15(12)20(36)35-22(2,3)21(37)34-11-23(28,29)30/h4-10,16H,11H2,1-3H3,(H,34,37)(H,35,36)/b7-5+.
What are the key properties of 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 621.93 g/mol, XLogP of 8.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 90216417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).