4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid

C10H13N3O3S — CID 107295054

IUPAC4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCC1CCSC1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C10H13N3O3S/c14-9(11-3-6-1-2-17-4-6)7-8(10(15)16)13-5-12-7/h5-6H,1-4H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyGHMDTPJRFNBJLO-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.59
Rot. Bonds4

About 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid

4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 107295054) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
PubChem CID107295054
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCC1CCSC1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C10H13N3O3S/c14-9(11-3-6-1-2-17-4-6)7-8(10(15)16)13-5-12-7/h5-6H,1-4H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyGHMDTPJRFNBJLO-UHFFFAOYSA-N
XLogP0.59
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid (CID 107295054) is 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid is O=C(NCC1CCSC1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is GHMDTPJRFNBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-9(11-3-6-1-2-17-4-6)7-8(10(15)16)13-5-12-7/h5-6H,1-4H2,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 107295054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).