1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

C20H17F6N7O2S2 — CID 142539199

IUPAC1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESO=[N+]([O-])c1ccc(C(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C20H17F6N7O2S2/c21-19(22,23)10-27-17(36)31-29-15(12-4-2-1-3-5-12)16(13-6-8-14(9-7-13)33(34)35)30-32-18(37)28-11-20(24,25)26/h1-9H,10-11H2,(H2,27,31,36)(H2,28,32,37)/b29-15+,30-16+
InChIKeySGCWLOKKQPNSFK-CMNXJCJSSA-N
MW565.52 g/mol
LogP3.76
Rot. Bonds8

About 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 142539199) has the molecular formula C20H17F6N7O2S2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID142539199
Molecular FormulaC20H17F6N7O2S2
Molecular Weight565.52 g/mol
Exact Mass565.08
IUPAC Name1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESO=[N+]([O-])c1ccc(C(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C20H17F6N7O2S2/c21-19(22,23)10-27-17(36)31-29-15(12-4-2-1-3-5-12)16(13-6-8-14(9-7-13)33(34)35)30-32-18(37)28-11-20(24,25)26/h1-9H,10-11H2,(H2,27,31,36)(H2,28,32,37)/b29-15+,30-16+
InChIKeySGCWLOKKQPNSFK-CMNXJCJSSA-N
XLogP3.76
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
N-[(Z)-[2-(N-benzamidoanilino)-2-oxo-1-phenylethylidene]amino]-4-nitrobenzamide
CID 10529605
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
(2Z)-2-hydrazinylidene-2-(4-nitrophenyl)-1-phenylethanone
CID 27138490
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
(NE)-N-[(2Z)-1-(4-nitrophenyl)-2-(phenylhydrazinylidene)propylidene]hydroxylamine
CID 137126520
4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43065729

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 142539199) is 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is O=[N+]([O-])c1ccc(C(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is SGCWLOKKQPNSFK-CMNXJCJSSA-N. The full InChI is InChI=1S/C20H17F6N7O2S2/c21-19(22,23)10-27-17(36)31-29-15(12-4-2-1-3-5-12)16(13-6-8-14(9-7-13)33(34)35)30-32-18(37)28-11-20(24,25)26/h1-9H,10-11H2,(H2,27,31,36)(H2,28,32,37)/b29-15+,30-16+.
What are the key properties of 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 565.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 142539199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).