[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea

C11H8F3N3OS — CID 168533644

IUPAC[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc2c(C(F)(F)F)csc12
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-5-19-9-6(2-1-3-7(8)9)4-16-17-10(15)18/h1-5H,(H3,15,17,18)
InChIKeyGVLOJTQQTBCKDL-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.92
Rot. Bonds2

About [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea

[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea (PubChem CID 168533644) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
PubChem CID168533644
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cccc2c(C(F)(F)F)csc12
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-5-19-9-6(2-1-3-7(8)9)4-16-17-10(15)18/h1-5H,(H3,15,17,18)
InChIKeyGVLOJTQQTBCKDL-UHFFFAOYSA-N
XLogP2.92
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.92
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'}

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Related Compounds

[[2-nitro-3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533996
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[[2-[3-(trifluoromethyl)phenyl]phenyl]methylideneamino]urea
CID 168532329
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
[[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533940
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
[(3-bromo-2-cyanophenyl)methylideneamino]urea
CID 168533408
[(E)-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 126206866
[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea
CID 168532972

Frequently Asked Questions

What is the IUPAC name of [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea?
The IUPAC name of [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea (CID 168533644) is [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea.
What is the SMILES notation for [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea?
The canonical SMILES for [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea is NC(=O)NN=Cc1cccc2c(C(F)(F)F)csc12.
What is the InChIKey of [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea?
The InChIKey is GVLOJTQQTBCKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)8-5-19-9-6(2-1-3-7(8)9)4-16-17-10(15)18/h1-5H,(H3,15,17,18).
What are the key properties of [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea?
[[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea has a molecular weight of 287.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(trifluoromethyl)-1-benzothiophen-7-yl]methylideneamino]urea is sourced from PubChem (CID 168533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).