5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid

C9H13N3O3S2 — CID 18550002

IUPAC5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCSc1nsc(NC(=O)NC)c1C(=O)O
InChIInChI=1S/C9H13N3O3S2/c1-3-4-16-7-5(8(13)14)6(17-12-7)11-9(15)10-2/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyOMYSCUSXMGCUST-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.09
Rot. Bonds5

About 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid

5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18550002) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18550002
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCSc1nsc(NC(=O)NC)c1C(=O)O
InChIInChI=1S/C9H13N3O3S2/c1-3-4-16-7-5(8(13)14)6(17-12-7)11-9(15)10-2/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyOMYSCUSXMGCUST-UHFFFAOYSA-N
XLogP2.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18550002) is 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCSc1nsc(NC(=O)NC)c1C(=O)O.
What is the InChIKey of 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is OMYSCUSXMGCUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-3-4-16-7-5(8(13)14)6(17-12-7)11-9(15)10-2/h3-4H2,1-2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 275.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).