1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

C16H11F3N2O2S2 — CID 2824099

IUPAC1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S1(=O)C=Cc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)12-3-1-2-4-13(12)21-15(24)20-11-6-5-10-7-8-25(22,23)14(10)9-11/h1-9H,(H2,20,21,24)
InChIKeyLZTIFQMQKNQCAB-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.27
Rot. Bonds2

About 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2824099) has the molecular formula C16H11F3N2O2S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2824099
Molecular FormulaC16H11F3N2O2S2
Molecular Weight384.40 g/mol
Exact Mass384.02
IUPAC Name1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S1(=O)C=Cc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)12-3-1-2-4-13(12)21-15(24)20-11-6-5-10-7-8-25(22,23)14(10)9-11/h1-9H,(H2,20,21,24)
InChIKeyLZTIFQMQKNQCAB-UHFFFAOYSA-N
XLogP4.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 127058276
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267568
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2824099) is 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is O=S1(=O)C=Cc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc21.
What is the InChIKey of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LZTIFQMQKNQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S2/c17-16(18,19)12-3-1-2-4-13(12)21-15(24)20-11-6-5-10-7-8-25(22,23)14(10)9-11/h1-9H,(H2,20,21,24).
What are the key properties of 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1-benzothiophen-6-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2824099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).