2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide

C12H12FN3O3S2 — CID 43581042

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H12FN3O3S2/c1-6-11(7(2)19-15-6)21(17,18)16-9-5-3-4-8(13)10(9)12(14)20/h3-5,16H,1-2H3,(H2,14,20)
InChIKeyDJCIWSVDQRJZGF-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.87
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide (PubChem CID 43581042) has the molecular formula C12H12FN3O3S2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
PubChem CID43581042
Molecular FormulaC12H12FN3O3S2
Molecular Weight329.38 g/mol
Exact Mass329.03
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H12FN3O3S2/c1-6-11(7(2)19-15-6)21(17,18)16-9-5-3-4-8(13)10(9)12(14)20/h3-5,16H,1-2H3,(H2,14,20)
InChIKeyDJCIWSVDQRJZGF-UHFFFAOYSA-N
XLogP1.87
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090
N-[4-(2-fluoroanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112986818
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 90626953
N-(3-iodo-2-methylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113368492
N-(5-amino-2,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43550970
N-[2-(hydroxymethyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 60640605
N-(2-fluoro-4-iodophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5000852
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408001
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 31754465
N-[6-(2,6-difluoroanilino)-3-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113023189
N-(2-chloro-4-fluorophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 8002095
N-(2-bromo-5-fluorophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103752882

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide (CID 43581042) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide is Cc1noc(C)c1S(=O)(=O)Nc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is DJCIWSVDQRJZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S2/c1-6-11(7(2)19-15-6)21(17,18)16-9-5-3-4-8(13)10(9)12(14)20/h3-5,16H,1-2H3,(H2,14,20).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 329.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 43581042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).