2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide

C14H14BrFN2S2 — CID 106010367

IUPAC2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1ccc(CNc2ccc(C(N)=S)c(Br)c2F)s1
InChIInChI=1S/C14H14BrFN2S2/c1-2-8-3-4-9(20-8)7-18-11-6-5-10(14(17)19)12(15)13(11)16/h3-6,18H,2,7H2,1H3,(H2,17,19)
InChIKeyONYIJVVDMXUHRQ-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.46
Rot. Bonds5

About 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide

2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide (PubChem CID 106010367) has the molecular formula C14H14BrFN2S2 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
PubChem CID106010367
Molecular FormulaC14H14BrFN2S2
Molecular Weight373.32 g/mol
Exact Mass371.98
IUPAC Name2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
SMILESCCc1ccc(CNc2ccc(C(N)=S)c(Br)c2F)s1
InChIInChI=1S/C14H14BrFN2S2/c1-2-8-3-4-9(20-8)7-18-11-6-5-10(14(17)19)12(15)13(11)16/h3-6,18H,2,7H2,1H3,(H2,17,19)
InChIKeyONYIJVVDMXUHRQ-UHFFFAOYSA-N
XLogP4.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.46
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-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106010326
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 107934717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide (CID 106010367) is 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide is CCc1ccc(CNc2ccc(C(N)=S)c(Br)c2F)s1.
What is the InChIKey of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is ONYIJVVDMXUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S2/c1-2-8-3-4-9(20-8)7-18-11-6-5-10(14(17)19)12(15)13(11)16/h3-6,18H,2,7H2,1H3,(H2,17,19).
What are the key properties of 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide?
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 373.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 106010367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).