2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide

C14H15FN2S2 — CID 106010326

IUPAC2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1ccc(CNc2cccc(F)c2C(N)=S)s1
InChIInChI=1S/C14H15FN2S2/c1-2-9-6-7-10(19-9)8-17-12-5-3-4-11(15)13(12)14(16)18/h3-7,17H,2,8H2,1H3,(H2,16,18)
InChIKeyUKJBPBRYTXHBHO-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.70
Rot. Bonds5

About 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide

2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide (PubChem CID 106010326) has the molecular formula C14H15FN2S2 and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
PubChem CID106010326
Molecular FormulaC14H15FN2S2
Molecular Weight294.42 g/mol
Exact Mass294.07
IUPAC Name2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
SMILESCCc1ccc(CNc2cccc(F)c2C(N)=S)s1
InChIInChI=1S/C14H15FN2S2/c1-2-9-6-7-10(19-9)8-17-12-5-3-4-11(15)13(12)14(16)18/h3-7,17H,2,8H2,1H3,(H2,16,18)
InChIKeyUKJBPBRYTXHBHO-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
N-(2-carbamothioyl-3-fluorophenyl)-5-ethylfuran-2-carboxamide
CID 79094126
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide (CID 106010326) is 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide is CCc1ccc(CNc2cccc(F)c2C(N)=S)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is UKJBPBRYTXHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S2/c1-2-9-6-7-10(19-9)8-17-12-5-3-4-11(15)13(12)14(16)18/h3-7,17H,2,8H2,1H3,(H2,16,18).
What are the key properties of 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide?
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 106010326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).