3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid

C9H13N3O4S — CID 69258271

IUPAC3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid
SMILESO=C(O)NCCCNC(=O)OCc1cncs1
InChIInChI=1S/C9H13N3O4S/c13-8(14)11-2-1-3-12-9(15)16-5-7-4-10-6-17-7/h4,6,11H,1-3,5H2,(H,12,15)(H,13,14)
InChIKeyFKIFBVFVRMURNW-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.03
Rot. Bonds6

About 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid

3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid (PubChem CID 69258271) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid
PubChem CID69258271
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid
SMILESO=C(O)NCCCNC(=O)OCc1cncs1
InChIInChI=1S/C9H13N3O4S/c13-8(14)11-2-1-3-12-9(15)16-5-7-4-10-6-17-7/h4,6,11H,1-3,5H2,(H,12,15)(H,13,14)
InChIKeyFKIFBVFVRMURNW-UHFFFAOYSA-N
XLogP1.03
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.03
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-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid?
The IUPAC name of 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid (CID 69258271) is 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid.
What is the SMILES notation for 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid?
The canonical SMILES for 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid is O=C(O)NCCCNC(=O)OCc1cncs1.
What is the InChIKey of 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid?
The InChIKey is FKIFBVFVRMURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-8(14)11-2-1-3-12-9(15)16-5-7-4-10-6-17-7/h4,6,11H,1-3,5H2,(H,12,15)(H,13,14).
What are the key properties of 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid?
3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid has a molecular weight of 259.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-5-ylmethoxycarbonylamino)propylcarbamic acid is sourced from PubChem (CID 69258271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).