1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea

C8H13N3OS2 — CID 12923387

IUPAC1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea
SMILESCNC(=S)NCCCSc1ncco1
InChIInChI=1S/C8H13N3OS2/c1-9-7(13)10-3-2-6-14-8-11-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,10,13)
InChIKeySDMVCIVRPVEIOJ-UHFFFAOYSA-N
MW231.35 g/mol
LogP1.25
Rot. Bonds5

About 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea

1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea (PubChem CID 12923387) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea
PubChem CID12923387
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea
SMILESCNC(=S)NCCCSc1ncco1
InChIInChI=1S/C8H13N3OS2/c1-9-7(13)10-3-2-6-14-8-11-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,10,13)
InChIKeySDMVCIVRPVEIOJ-UHFFFAOYSA-N
XLogP1.25
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea (CID 12923387) is 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea is CNC(=S)NCCCSc1ncco1.
What is the InChIKey of 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea?
The InChIKey is SDMVCIVRPVEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-9-7(13)10-3-2-6-14-8-11-4-5-12-8/h4-5H,2-3,6H2,1H3,(H2,9,10,13).
What are the key properties of 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea?
1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea has a molecular weight of 231.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1,3-oxazol-2-ylsulfanyl)propyl]thiourea is sourced from PubChem (CID 12923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).