4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide

C13H14FN3OS — CID 106372464

IUPAC4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2ccc(C(N)=S)cc2F)o1
InChIInChI=1S/C13H14FN3OS/c1-2-9-6-17-12(18-9)7-16-11-4-3-8(13(15)19)5-10(11)14/h3-6,16H,2,7H2,1H3,(H2,15,19)
InChIKeyKPFDAUGPFKIKED-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds5

About 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide

4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide (PubChem CID 106372464) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide
PubChem CID106372464
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1cnc(CNc2ccc(C(N)=S)cc2F)o1
InChIInChI=1S/C13H14FN3OS/c1-2-9-6-17-12(18-9)7-16-11-4-3-8(13(15)19)5-10(11)14/h3-6,16H,2,7H2,1H3,(H2,15,19)
InChIKeyKPFDAUGPFKIKED-UHFFFAOYSA-N
XLogP2.62
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide (CID 106372464) is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide is CCc1cnc(CNc2ccc(C(N)=S)cc2F)o1.
What is the InChIKey of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is KPFDAUGPFKIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-2-9-6-17-12(18-9)7-16-11-4-3-8(13(15)19)5-10(11)14/h3-6,16H,2,7H2,1H3,(H2,15,19).
What are the key properties of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 279.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 106372464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).