3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

C12H12N4O3S — CID 63112729

IUPAC3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)Nc2nncs2)c(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S/c1-6-3-7(2)9(8(4-6)10(17)18)14-11(19)15-12-16-13-5-20-12/h3-5H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNNNMWKVZRUMPAE-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.50
Rot. Bonds3

About 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid

3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (PubChem CID 63112729) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
PubChem CID63112729
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)Nc2nncs2)c(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S/c1-6-3-7(2)9(8(4-6)10(17)18)14-11(19)15-12-16-13-5-20-12/h3-5H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNNNMWKVZRUMPAE-UHFFFAOYSA-N
XLogP2.50
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 62948243
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
4,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H-indole-2-carboxamide
CID 29370625
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
4,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 107649001
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid (CID 63112729) is 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is Cc1cc(C)c(NC(=O)Nc2nncs2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
The InChIKey is NNNMWKVZRUMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-6-3-7(2)9(8(4-6)10(17)18)14-11(19)15-12-16-13-5-20-12/h3-5H,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid?
3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).