2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide

C10H12BrFN2S — CID 107534476

IUPAC2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
SMILESCCCNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C10H12BrFN2S/c1-2-5-14-7-4-3-6(10(13)15)8(11)9(7)12/h3-4,14H,2,5H2,1H3,(H2,13,15)
InChIKeyRDNZCDTYMXDYLP-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.04
Rot. Bonds4

About 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide

2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide (PubChem CID 107534476) has the molecular formula C10H12BrFN2S and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
PubChem CID107534476
Molecular FormulaC10H12BrFN2S
Molecular Weight291.19 g/mol
Exact Mass289.99
IUPAC Name2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
SMILESCCCNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C10H12BrFN2S/c1-2-5-14-7-4-3-6(10(13)15)8(11)9(7)12/h3-4,14H,2,5H2,1H3,(H2,13,15)
InChIKeyRDNZCDTYMXDYLP-UHFFFAOYSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide (CID 107534476) is 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide is CCCNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide?
The InChIKey is RDNZCDTYMXDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2S/c1-2-5-14-7-4-3-6(10(13)15)8(11)9(7)12/h3-4,14H,2,5H2,1H3,(H2,13,15).
What are the key properties of 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide has a molecular weight of 291.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide is sourced from PubChem (CID 107534476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).