4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H17BrN2O3S — CID 122013522

IUPAC4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccsc1Br)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O3S/c14-11-9(5-6-20-11)7-15-13(19)16-10-3-1-8(2-4-10)12(17)18/h5-6,8,10H,1-4,7H2,(H,17,18)(H2,15,16,19)
InChIKeyWPIYKFAPHFEILZ-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.95
Rot. Bonds4

About 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122013522) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122013522
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccsc1Br)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O3S/c14-11-9(5-6-20-11)7-15-13(19)16-10-3-1-8(2-4-10)12(17)18/h5-6,8,10H,1-4,7H2,(H,17,18)(H2,15,16,19)
InChIKeyWPIYKFAPHFEILZ-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319772
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 82872608
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275
1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea
CID 130767255
4-(thiophen-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 66355665
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-[(1-cyclopentylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122007131
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122013522) is 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1ccsc1Br)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WPIYKFAPHFEILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-11-9(5-6-20-11)7-15-13(19)16-10-3-1-8(2-4-10)12(17)18/h5-6,8,10H,1-4,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).