1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

C11H7F3N4O2S2 — CID 19075561

IUPAC1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cnc(NC(=S)Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C11H7F3N4O2S2/c12-11(13,14)6-1-3-7(4-2-6)16-9(21)17-10-15-5-8(22-10)18(19)20/h1-5H,(H2,15,16,17,21)
InChIKeyPHLZDMQTWKMCFW-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.88
Rot. Bonds3

About 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 19075561) has the molecular formula C11H7F3N4O2S2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID19075561
Molecular FormulaC11H7F3N4O2S2
Molecular Weight348.33 g/mol
Exact Mass348.00
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cnc(NC(=S)Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C11H7F3N4O2S2/c12-11(13,14)6-1-3-7(4-2-6)16-9(21)17-10-15-5-8(22-10)18(19)20/h1-5H,(H2,15,16,17,21)
InChIKeyPHLZDMQTWKMCFW-UHFFFAOYSA-N
XLogP3.88
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 19075561) is 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is O=[N+]([O-])c1cnc(NC(=S)Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PHLZDMQTWKMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O2S2/c12-11(13,14)6-1-3-7(4-2-6)16-9(21)17-10-15-5-8(22-10)18(19)20/h1-5H,(H2,15,16,17,21).
What are the key properties of 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 348.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19075561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).