2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

C12H13FN4O2S2 — CID 82016863

IUPAC2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyMAVXZGKSNNTGFX-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.48
Rot. Bonds5

About 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide

2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (PubChem CID 82016863) has the molecular formula C12H13FN4O2S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
PubChem CID82016863
Molecular FormulaC12H13FN4O2S2
Molecular Weight328.39 g/mol
Exact Mass328.05
IUPAC Name2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyMAVXZGKSNNTGFX-UHFFFAOYSA-N
XLogP1.48
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (CID 82016863) is 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is CCn1cnc(S(=O)(=O)Nc2ccc(F)cc2C(N)=S)c1.
What is the InChIKey of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is MAVXZGKSNNTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(13)5-9(10)12(14)20/h3-7,16H,2H2,1H3,(H2,14,20).
What are the key properties of 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 328.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82016863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).