1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C13H10F3N3S2 — CID 6903253

IUPAC1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C/c1cccs1
InChIInChI=1S/C13H10F3N3S2/c14-13(15,16)10-5-1-2-6-11(10)18-12(20)19-17-8-9-4-3-7-21-9/h1-8H,(H2,18,19,20)/b17-8+
InChIKeyKORLDFWYLNKWFQ-CAOOACKPSA-N
MW329.37 g/mol
LogP4.09
Rot. Bonds3

About 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 6903253) has the molecular formula C13H10F3N3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID6903253
Molecular FormulaC13H10F3N3S2
Molecular Weight329.37 g/mol
Exact Mass329.03
IUPAC Name1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C/c1cccs1
InChIInChI=1S/C13H10F3N3S2/c14-13(15,16)10-5-1-2-6-11(10)18-12(20)19-17-8-9-4-3-7-21-9/h1-8H,(H2,18,19,20)/b17-8+
InChIKeyKORLDFWYLNKWFQ-CAOOACKPSA-N
XLogP4.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-Thiophenecarbaldehyde N-phenylthiosemicarbazone
CID 7575238
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
3-(5-ethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843558
3-methyl-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 6870978
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
1-naphthalen-1-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127035750
N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 10048967
(2E)-N-(2,4-difluorophenyl)-2-(thiophen-2-ylmethylidene)hydrazinecarbothioamide
CID 17374276
1-(2,6-difluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 44374684
1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
CID 90675432
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127034616
1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
CID 77105260

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 6903253) is 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)N/N=C/c1cccs1.
What is the InChIKey of 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KORLDFWYLNKWFQ-CAOOACKPSA-N. The full InChI is InChI=1S/C13H10F3N3S2/c14-13(15,16)10-5-1-2-6-11(10)18-12(20)19-17-8-9-4-3-7-21-9/h1-8H,(H2,18,19,20)/b17-8+.
What are the key properties of 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 329.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 6903253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).