3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C13H21N3O3S2 — CID 18550727

IUPAC3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O
InChIInChI=1S/C13H21N3O3S2/c1-3-5-6-8-20-11-9(12(17)18)10(21-16-11)15-13(19)14-7-4-2/h3-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUKHVVYJDTQAWLS-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.66
Rot. Bonds9

About 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550727) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550727
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O
InChIInChI=1S/C13H21N3O3S2/c1-3-5-6-8-20-11-9(12(17)18)10(21-16-11)15-13(19)14-7-4-2/h3-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUKHVVYJDTQAWLS-UHFFFAOYSA-N
XLogP3.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550727) is 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O.
What is the InChIKey of 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is UKHVVYJDTQAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-3-5-6-8-20-11-9(12(17)18)10(21-16-11)15-13(19)14-7-4-2/h3-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).