2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide

C12H13BrClNOS — CID 65498113

IUPAC2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C12H13BrClNOS/c13-9-5-8(14)1-2-10(9)16-7-12(3-4-12)6-11(15)17/h1-2,5H,3-4,6-7H2,(H2,15,17)
InChIKeyAJRBOLUWBAGDNI-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.94
Rot. Bonds5

About 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide

2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide (PubChem CID 65498113) has the molecular formula C12H13BrClNOS and a molecular weight of 334.67 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
PubChem CID65498113
Molecular FormulaC12H13BrClNOS
Molecular Weight334.67 g/mol
Exact Mass332.96
IUPAC Name2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C12H13BrClNOS/c13-9-5-8(14)1-2-10(9)16-7-12(3-4-12)6-11(15)17/h1-2,5H,3-4,6-7H2,(H2,15,17)
InChIKeyAJRBOLUWBAGDNI-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.94
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

2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495996
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanamine
CID 65496044
2-[1-[(2,5-dichlorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070577
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006488
2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495785
2-[1-[(2-bromo-4-fluorophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65492145
2-[1-[(2,4-dichlorophenoxy)methyl]cyclopropyl]ethanamine
CID 65495619
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,4-dichlorobenzene
CID 65008364
2-[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071095
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498548
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide (CID 65498113) is 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(COc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide?
The InChIKey is AJRBOLUWBAGDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNOS/c13-9-5-8(14)1-2-10(9)16-7-12(3-4-12)6-11(15)17/h1-2,5H,3-4,6-7H2,(H2,15,17).
What are the key properties of 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide has a molecular weight of 334.67 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).