2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid

C14H16BrNO3S — CID 119184859

IUPAC2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(CNC(=O)C1CC1C(=O)O)Sc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3S/c1-8(20-10-4-2-9(15)3-5-10)7-16-13(17)11-6-12(11)14(18)19/h2-5,8,11-12H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyHCGZSVYEUDXMCF-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid

2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119184859) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119184859
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(CNC(=O)C1CC1C(=O)O)Sc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3S/c1-8(20-10-4-2-9(15)3-5-10)7-16-13(17)11-6-12(11)14(18)19/h2-5,8,11-12H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyHCGZSVYEUDXMCF-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenylsulfanylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119186686
(2R,3S)-N-[2-(4-bromophenyl)sulfanylpropyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120932287
N-[2-(4-bromophenyl)sulfanylpropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119322845
N-[2-(4-bromophenyl)sulfanylpropyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119322831
(2R)-N-[(2R)-2-(4-bromophenyl)sulfanylpropyl]-1,4-dioxane-2-carboxamide
CID 95240217
(2R)-2-amino-N-[2-(4-bromophenyl)sulfanylpropyl]propanamide
CID 119322850
N-[2-(4-bromophenyl)sulfanylpropyl]morpholine-2-carboxamide;hydrochloride
CID 119782391
N-[2-(4-bromophenyl)sulfanylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119782383
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867930
cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 167787681
trans-(1R,2R)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131962
trans-(1S,2S)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119184859) is 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid is CC(CNC(=O)C1CC1C(=O)O)Sc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HCGZSVYEUDXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-8(20-10-4-2-9(15)3-5-10)7-16-13(17)11-6-12(11)14(18)19/h2-5,8,11-12H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119184859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).