N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide

C18H12ClF3N4O2S — CID 3006479

IUPACN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1)c1cocn1
InChIInChI=1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)
InChIKeyOSHRDSSOIYWOJG-UHFFFAOYSA-N
MW440.83 g/mol
LogP5.41
Rot. Bonds4

About N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide

N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 3006479) has the molecular formula C18H12ClF3N4O2S and a molecular weight of 440.83 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID3006479
Molecular FormulaC18H12ClF3N4O2S
Molecular Weight440.83 g/mol
Exact Mass440.03
IUPAC NameN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1)c1cocn1
InChIInChI=1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29)
InChIKeyOSHRDSSOIYWOJG-UHFFFAOYSA-N
XLogP5.41
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide (CID 3006479) is N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1)c1cocn1.
What is the InChIKey of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OSHRDSSOIYWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2S/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(29)25-11-3-1-10(2-4-11)24-16(27)15-8-28-9-23-15/h1-9H,(H,24,27)(H2,25,26,29).
What are the key properties of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide?
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 440.83 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3006479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).