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

C14H23N3O3S2 — CID 18550537

IUPAC3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O
InChIInChI=1S/C14H23N3O3S2/c1-3-5-6-7-9-21-12-10(13(18)19)11(22-17-12)16-14(20)15-8-4-2/h3-9H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyPMFRUTBWJMSIHM-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.05
Rot. Bonds10

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

3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550537) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550537
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O
InChIInChI=1S/C14H23N3O3S2/c1-3-5-6-7-9-21-12-10(13(18)19)11(22-17-12)16-14(20)15-8-4-2/h3-9H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyPMFRUTBWJMSIHM-UHFFFAOYSA-N
XLogP4.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.05
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-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550537) is 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCCCSc1nsc(NC(=O)NCCC)c1C(=O)O.
What is the InChIKey of 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is PMFRUTBWJMSIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-3-5-6-7-9-21-12-10(13(18)19)11(22-17-12)16-14(20)15-8-4-2/h3-9H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 345.49 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).