2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide

C14H15FN2OS — CID 63673700

IUPAC2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccco1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H15FN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19)
InChIKeyRUMWORZWPGEKHO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.08
Rot. Bonds5

About 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide

2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide (PubChem CID 63673700) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
PubChem CID63673700
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccco1)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H15FN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19)
InChIKeyRUMWORZWPGEKHO-UHFFFAOYSA-N
XLogP3.08
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.08
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 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide (CID 63673700) is 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide is CCN(Cc1ccco1)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide?
The InChIKey is RUMWORZWPGEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-2-17(9-11-4-3-7-18-11)13-6-5-10(15)8-12(13)14(16)19/h3-8H,2,9H2,1H3,(H2,16,19).
What are the key properties of 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide?
2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide has a molecular weight of 278.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).