2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide

C12H16BrFN2S — CID 79706319

IUPAC2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2S/c1-8(2)16(7-12(15)17)6-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyIHFFNMQCQNNBPX-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.08
Rot. Bonds5

About 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide

2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide (PubChem CID 79706319) has the molecular formula C12H16BrFN2S and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
PubChem CID79706319
Molecular FormulaC12H16BrFN2S
Molecular Weight319.24 g/mol
Exact Mass318.02
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrFN2S/c1-8(2)16(7-12(15)17)6-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyIHFFNMQCQNNBPX-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine
CID 79708461
2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65479432
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924830
N-[(3-bromo-5-fluorophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 79673320
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
2-[(3-bromophenyl)methyl-propan-2-ylamino]acetamide
CID 56810079
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
N'-[(3,5-difluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 105402796
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
CID 107972248

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide (CID 79706319) is 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide is CC(C)N(CC(N)=S)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The InChIKey is IHFFNMQCQNNBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2S/c1-8(2)16(7-12(15)17)6-9-3-10(13)5-11(14)4-9/h3-5,8H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide?
2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide has a molecular weight of 319.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide is sourced from PubChem (CID 79706319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).