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

C11H10FN3S2 — CID 54962958

IUPAC3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2nccs2)c(F)c1
InChIInChI=1S/C11H10FN3S2/c12-8-5-7(11(13)16)1-2-9(8)15-6-10-14-3-4-17-10/h1-5,15H,6H2,(H2,13,16)
InChIKeyXRNZTCYFFZQLIJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.53
Rot. Bonds4

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

3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide (PubChem CID 54962958) has the molecular formula C11H10FN3S2 and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide
PubChem CID54962958
Molecular FormulaC11H10FN3S2
Molecular Weight267.35 g/mol
Exact Mass267.03
IUPAC Name3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2nccs2)c(F)c1
InChIInChI=1S/C11H10FN3S2/c12-8-5-7(11(13)16)1-2-9(8)15-6-10-14-3-4-17-10/h1-5,15H,6H2,(H2,13,16)
InChIKeyXRNZTCYFFZQLIJ-UHFFFAOYSA-N
XLogP2.53
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide (CID 54962958) is 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2nccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is XRNZTCYFFZQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3S2/c12-8-5-7(11(13)16)1-2-9(8)15-6-10-14-3-4-17-10/h1-5,15H,6H2,(H2,13,16).
What are the key properties of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide?
3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 267.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 54962958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).