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

C12H19N3O3S2 — CID 18550839

IUPAC5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NCC)c1C(=O)O
InChIInChI=1S/C12H19N3O3S2/c1-3-5-6-7-19-10-8(11(16)17)9(20-15-10)14-12(18)13-4-2/h3-7H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPTMZVYKHNAHNGT-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.27
Rot. Bonds8

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

5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18550839) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18550839
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCSc1nsc(NC(=O)NCC)c1C(=O)O
InChIInChI=1S/C12H19N3O3S2/c1-3-5-6-7-19-10-8(11(16)17)9(20-15-10)14-12(18)13-4-2/h3-7H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPTMZVYKHNAHNGT-UHFFFAOYSA-N
XLogP3.27
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.27
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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Related Compounds

5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18550927
3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54426527
3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549904
5-(ethylcarbamoylamino)-3-ethylsulfanyl-1,2-thiazole-4-carboxamide
CID 54377306
5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide
CID 68510966
5-(furan-2-ylmethylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxamide
CID 54305183
3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550201
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549927
3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550746
3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549941
5-(ethylcarbamoylamino)-3-(2-methylpentan-2-yl)-1,2-thiazole-4-carboxamide
CID 134086668
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325

Frequently Asked Questions

What is the IUPAC name of 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18550839) is 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCCCSc1nsc(NC(=O)NCC)c1C(=O)O.
What is the InChIKey of 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is PTMZVYKHNAHNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-3-5-6-7-19-10-8(11(16)17)9(20-15-10)14-12(18)13-4-2/h3-7H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 317.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).