4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide

C15H17FN2OS — CID 64765230

IUPAC4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1occc1CN(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C15H17FN2OS/c1-10-11(5-6-19-10)8-18(2)9-12-7-13(16)3-4-14(12)15(17)20/h3-7H,8-9H2,1-2H3,(H2,17,20)
InChIKeyZHMFVCUPKKLGFE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.99
Rot. Bonds5

About 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide

4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 64765230) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID64765230
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1occc1CN(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C15H17FN2OS/c1-10-11(5-6-19-10)8-18(2)9-12-7-13(16)3-4-14(12)15(17)20/h3-7H,8-9H2,1-2H3,(H2,17,20)
InChIKeyZHMFVCUPKKLGFE-UHFFFAOYSA-N
XLogP2.99
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide (CID 64765230) is 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1occc1CN(C)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is ZHMFVCUPKKLGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-10-11(5-6-19-10)8-18(2)9-12-7-13(16)3-4-14(12)15(17)20/h3-7H,8-9H2,1-2H3,(H2,17,20).
What are the key properties of 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide?
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 292.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64765230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).