2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide

C13H17BrFN3OS — CID 107534890

IUPAC2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-3-17-10(19)7-18(4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyKIHJHNUQUKZRQL-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.18
Rot. Bonds6

About 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide

2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide (PubChem CID 107534890) has the molecular formula C13H17BrFN3OS and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
PubChem CID107534890
Molecular FormulaC13H17BrFN3OS
Molecular Weight362.27 g/mol
Exact Mass361.03
IUPAC Name2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-3-17-10(19)7-18(4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyKIHJHNUQUKZRQL-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.18
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

ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
CID 113295860
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
2-(4-amino-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 54986995
2-(2-amino-N-ethyl-3-fluoroanilino)-N-ethylacetamide
CID 54986511
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide (CID 107534890) is 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide is CCNC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide?
The InChIKey is KIHJHNUQUKZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3OS/c1-3-17-10(19)7-18(4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide?
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide has a molecular weight of 362.27 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide is sourced from PubChem (CID 107534890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).