1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C22H16F3N5S2 — CID 2391067

IUPAC1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H16F3N5S2/c23-22(24,25)17-9-4-5-10-18(17)27-21(31)28-26-13-15-14-30(16-7-2-1-3-8-16)29-20(15)19-11-6-12-32-19/h1-14H,(H2,27,28,31)
InChIKeyWGEDAEBASAOQRK-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.94
Rot. Bonds5

About 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2391067) has the molecular formula C22H16F3N5S2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2391067
Molecular FormulaC22H16F3N5S2
Molecular Weight471.53 g/mol
Exact Mass471.08
IUPAC Name1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H16F3N5S2/c23-22(24,25)17-9-4-5-10-18(17)27-21(31)28-26-13-15-14-30(16-7-2-1-3-8-16)29-20(15)19-11-6-12-32-19/h1-14H,(H2,27,28,31)
InChIKeyWGEDAEBASAOQRK-UHFFFAOYSA-N
XLogP5.94
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
2-(2-methoxyanilino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 4641601
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2391067) is 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WGEDAEBASAOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5S2/c23-22(24,25)17-9-4-5-10-18(17)27-21(31)28-26-13-15-14-30(16-7-2-1-3-8-16)29-20(15)19-11-6-12-32-19/h1-14H,(H2,27,28,31).
What are the key properties of 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 471.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2391067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).