2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

C11H10FN3OS — CID 115368501

IUPAC2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccon2)cc1F
InChIInChI=1S/C11H10FN3OS/c12-10-5-7(1-2-9(10)11(13)17)14-6-8-3-4-16-15-8/h1-5,14H,6H2,(H2,13,17)
InChIKeyKMXPWWIJFVPODY-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.06
Rot. Bonds4

About 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (PubChem CID 115368501) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
PubChem CID115368501
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccon2)cc1F
InChIInChI=1S/C11H10FN3OS/c12-10-5-7(1-2-9(10)11(13)17)14-6-8-3-4-16-15-8/h1-5,14H,6H2,(H2,13,17)
InChIKeyKMXPWWIJFVPODY-UHFFFAOYSA-N
XLogP2.06
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 81277775
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 113295875
2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 113295803
2-amino-4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 104500809
2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 115368302
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
4-amino-2-(1,2-oxazol-3-ylmethylamino)benzamide
CID 81170408
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 113385759

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (CID 115368501) is 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccon2)cc1F.
What is the InChIKey of 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is KMXPWWIJFVPODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-10-5-7(1-2-9(10)11(13)17)14-6-8-3-4-16-15-8/h1-5,14H,6H2,(H2,13,17).
What are the key properties of 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 251.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 115368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).