2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide

C16H17FN2S — CID 62303295

IUPAC2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
SMILESCCN(c1ccc(F)cc1)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-3-19(13-7-5-12(17)6-8-13)15-10-11(2)4-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20)
InChIKeyXCUHJWKYJMTXLS-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.93
Rot. Bonds4

About 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide

2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide (PubChem CID 62303295) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
PubChem CID62303295
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
SMILESCCN(c1ccc(F)cc1)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-3-19(13-7-5-12(17)6-8-13)15-10-11(2)4-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20)
InChIKeyXCUHJWKYJMTXLS-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide (CID 62303295) is 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide is CCN(c1ccc(F)cc1)c1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide?
The InChIKey is XCUHJWKYJMTXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-3-19(13-7-5-12(17)6-8-13)15-10-11(2)4-9-14(15)16(18)20/h4-10H,3H2,1-2H3,(H2,18,20).
What are the key properties of 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide?
2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62303295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).