2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C11H12N2O4S — CID 45282102

IUPAC2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCC(Sc1ccccc1C(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C11H12N2O4S/c1-6(9(14)13-11(12)17)18-8-5-3-2-4-7(8)10(15)16/h2-6H,1H3,(H,15,16)(H3,12,13,14,17)
InChIKeyIEDCBONQUVGJJU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.06
Rot. Bonds4

About 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 45282102) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID45282102
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCC(Sc1ccccc1C(=O)O)C(=O)NC(N)=O
InChIInChI=1S/C11H12N2O4S/c1-6(9(14)13-11(12)17)18-8-5-3-2-4-7(8)10(15)16/h2-6H,1H3,(H,15,16)(H3,12,13,14,17)
InChIKeyIEDCBONQUVGJJU-UHFFFAOYSA-N
XLogP1.06
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 25489399
(2S)-N-carbamoyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2638577
(2S)-N-carbamoyl-2-naphthalen-2-ylsulfanylpropanamide
CID 2500778
(2S)-N-carbamoyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 8024239
(2S)-N-carbamoyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616394
N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16587163
N-carbamoyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 4003837
(2S)-N-carbamoyl-2-(2,5-difluorophenyl)sulfanylpropanamide
CID 8870554
N-carbamoyl-2-(3-methylphenyl)sulfanylpropanamide
CID 47449269

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 45282102) is 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is CC(Sc1ccccc1C(=O)O)C(=O)NC(N)=O.
What is the InChIKey of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is IEDCBONQUVGJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6(9(14)13-11(12)17)18-8-5-3-2-4-7(8)10(15)16/h2-6H,1H3,(H,15,16)(H3,12,13,14,17).
What are the key properties of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 45282102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).