[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea

C11H10F3N5S2 — CID 11067581

IUPAC[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea
SMILESCn1nc(-c2ccc(/C=N/NC(N)=S)s2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5S2/c1-19-9(11(12,13)14)4-7(18-19)8-3-2-6(21-8)5-16-17-10(15)20/h2-5H,1H3,(H3,15,17,20)/b16-5+
InChIKeyJGLNNLSEGJOSBP-FZSIALSZSA-N
MW333.36 g/mol
LogP2.33
Rot. Bonds3

About [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea

[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea (PubChem CID 11067581) has the molecular formula C11H10F3N5S2 and a molecular weight of 333.36 g/mol. Its IUPAC name is [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea
PubChem CID11067581
Molecular FormulaC11H10F3N5S2
Molecular Weight333.36 g/mol
Exact Mass333.03
IUPAC Name[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea
SMILESCn1nc(-c2ccc(/C=N/NC(N)=S)s2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5S2/c1-19-9(11(12,13)14)4-7(18-19)8-3-2-6(21-8)5-16-17-10(15)20/h2-5H,1H3,(H3,15,17,20)/b16-5+
InChIKeyJGLNNLSEGJOSBP-FZSIALSZSA-N
XLogP2.33
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea (CID 11067581) is [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea is Cn1nc(-c2ccc(/C=N/NC(N)=S)s2)cc1C(F)(F)F.
What is the InChIKey of [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea?
The InChIKey is JGLNNLSEGJOSBP-FZSIALSZSA-N. The full InChI is InChI=1S/C11H10F3N5S2/c1-19-9(11(12,13)14)4-7(18-19)8-3-2-6(21-8)5-16-17-10(15)20/h2-5H,1H3,(H3,15,17,20)/b16-5+.
What are the key properties of [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea?
[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea has a molecular weight of 333.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 11067581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).