[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea

C11H8F3N3S2 — CID 168536077

IUPAC[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc2scc(C(F)(F)F)c12
InChIInChI=1S/C11H8F3N3S2/c12-11(13,14)7-5-19-8-3-1-2-6(9(7)8)4-16-17-10(15)18/h1-5H,(H3,15,17,18)
InChIKeyKOZYLEYCFYHKLT-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.09
Rot. Bonds2

About [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea

[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea (PubChem CID 168536077) has the molecular formula C11H8F3N3S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea
PubChem CID168536077
Molecular FormulaC11H8F3N3S2
Molecular Weight303.33 g/mol
Exact Mass303.01
IUPAC Name[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc2scc(C(F)(F)F)c12
InChIInChI=1S/C11H8F3N3S2/c12-11(13,14)7-5-19-8-3-1-2-6(9(7)8)4-16-17-10(15)18/h1-5H,(H3,15,17,18)
InChIKeyKOZYLEYCFYHKLT-UHFFFAOYSA-N
XLogP3.09
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea?
The IUPAC name of [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea (CID 168536077) is [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea?
The canonical SMILES for [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc2scc(C(F)(F)F)c12.
What is the InChIKey of [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea?
The InChIKey is KOZYLEYCFYHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S2/c12-11(13,14)7-5-19-8-3-1-2-6(9(7)8)4-16-17-10(15)18/h1-5H,(H3,15,17,18).
What are the key properties of [[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea?
[[3-(trifluoromethyl)-1-benzothiophen-4-yl]methylideneamino]thiourea has a molecular weight of 303.33 g/mol, XLogP of 3.09, 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-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 168536077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).