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

C11H10ClFN4O2S2 — CID 106314594

IUPAC2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H10ClFN4O2S2/c1-17-11(8(12)5-15-17)21(18,19)16-9-3-2-6(13)4-7(9)10(14)20/h2-5,16H,1H3,(H2,14,20)
InChIKeyZNEVDDPAIMLXQI-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.65
Rot. Bonds4

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

2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (PubChem CID 106314594) has the molecular formula C11H10ClFN4O2S2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
PubChem CID106314594
Molecular FormulaC11H10ClFN4O2S2
Molecular Weight348.81 g/mol
Exact Mass347.99
IUPAC Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESCn1ncc(Cl)c1S(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H10ClFN4O2S2/c1-17-11(8(12)5-15-17)21(18,19)16-9-3-2-6(13)4-7(9)10(14)20/h2-5,16H,1H3,(H2,14,20)
InChIKeyZNEVDDPAIMLXQI-UHFFFAOYSA-N
XLogP1.65
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.65
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-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide (CID 106314594) is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is Cn1ncc(Cl)c1S(=O)(=O)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is ZNEVDDPAIMLXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2S2/c1-17-11(8(12)5-15-17)21(18,19)16-9-3-2-6(13)4-7(9)10(14)20/h2-5,16H,1H3,(H2,14,20).
What are the key properties of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide?
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 348.81 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 106314594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).