[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea

C12H12F3N7S — CID 155544408

IUPAC[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea
SMILESC/C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)=N\NC(N)=S
InChIInChI=1S/C12H12F3N7S/c1-7(17-19-11(16)23)6-22-20-10(18-21-22)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H3,16,19,23)/b17-7+
InChIKeyJQYJMTQBTLMUIO-REZTVBANSA-N
MW343.34 g/mol
LogP1.57
Rot. Bonds4

About [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea

[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea (PubChem CID 155544408) has the molecular formula C12H12F3N7S and a molecular weight of 343.34 g/mol. Its IUPAC name is [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea
PubChem CID155544408
Molecular FormulaC12H12F3N7S
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea
SMILESC/C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)=N\NC(N)=S
InChIInChI=1S/C12H12F3N7S/c1-7(17-19-11(16)23)6-22-20-10(18-21-22)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H3,16,19,23)/b17-7+
InChIKeyJQYJMTQBTLMUIO-REZTVBANSA-N
XLogP1.57
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea (CID 155544408) is [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea is C/C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)=N\NC(N)=S.
What is the InChIKey of [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea?
The InChIKey is JQYJMTQBTLMUIO-REZTVBANSA-N. The full InChI is InChI=1S/C12H12F3N7S/c1-7(17-19-11(16)23)6-22-20-10(18-21-22)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H3,16,19,23)/b17-7+.
What are the key properties of [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea?
[(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea has a molecular weight of 343.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-ylideneamino]thiourea is sourced from PubChem (CID 155544408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).