2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide

C14H21BrFN3S — CID 107535474

IUPAC2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
SMILESCCN(CCCN(C)C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H21BrFN3S/c1-4-19(9-5-8-18(2)3)11-7-6-10(14(17)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H2,17,20)
InChIKeyHUMFLCNLABROEX-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.00
Rot. Bonds7

About 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide (PubChem CID 107535474) has the molecular formula C14H21BrFN3S and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
PubChem CID107535474
Molecular FormulaC14H21BrFN3S
Molecular Weight362.31 g/mol
Exact Mass361.06
IUPAC Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
SMILESCCN(CCCN(C)C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H21BrFN3S/c1-4-19(9-5-8-18(2)3)11-7-6-10(14(17)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H2,17,20)
InChIKeyHUMFLCNLABROEX-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 107534890
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934654
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide (CID 107535474) is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide is CCN(CCCN(C)C)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is HUMFLCNLABROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3S/c1-4-19(9-5-8-18(2)3)11-7-6-10(14(17)20)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H2,17,20).
What are the key properties of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide?
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 362.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).