3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide

C11H10FN3O2S3 — CID 103414702

IUPAC3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C(N)=S)cc2F)s1
InChIInChI=1S/C11H10FN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-3-2-7(11(13)18)4-8(9)12/h2-5,15H,1H3,(H2,13,18)
InChIKeyJKCMHGLBFJBAQR-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.03
Rot. Bonds4

About 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide

3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 103414702) has the molecular formula C11H10FN3O2S3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
PubChem CID103414702
Molecular FormulaC11H10FN3O2S3
Molecular Weight331.42 g/mol
Exact Mass330.99
IUPAC Name3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C(N)=S)cc2F)s1
InChIInChI=1S/C11H10FN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-3-2-7(11(13)18)4-8(9)12/h2-5,15H,1H3,(H2,13,18)
InChIKeyJKCMHGLBFJBAQR-UHFFFAOYSA-N
XLogP2.03
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.03
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 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide (CID 103414702) is 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide is Cc1ncc(S(=O)(=O)Nc2ccc(C(N)=S)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is JKCMHGLBFJBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S3/c1-6-14-5-10(19-6)20(16,17)15-9-3-2-7(11(13)18)4-8(9)12/h2-5,15H,1H3,(H2,13,18).
What are the key properties of 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide?
3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 331.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 103414702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).