1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea

C6H9N3OS — CID 106415527

IUPAC1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea
SMILESCNC(=S)NCc1ccno1
InChIInChI=1S/C6H9N3OS/c1-7-6(11)8-4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H2,7,8,11)
InChIKeyJGNSKSDXIUKQRU-UHFFFAOYSA-N
MW171.23 g/mol
LogP0.27
Rot. Bonds2

About 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea

1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea (PubChem CID 106415527) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea
PubChem CID106415527
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC Name1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea
SMILESCNC(=S)NCc1ccno1
InChIInChI=1S/C6H9N3OS/c1-7-6(11)8-4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H2,7,8,11)
InChIKeyJGNSKSDXIUKQRU-UHFFFAOYSA-N
XLogP0.27
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

2,2-difluoro-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 103829349
1-(1,2-Oxazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 103951484
1,1-difluoro-N-(1,2-oxazol-5-ylmethyl)propan-2-amine
CID 106414984
2-fluoro-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 106417424
3-fluoro-N-(1,2-oxazol-5-ylmethyl)propan-1-amine
CID 106417442
4,4,4-trifluoro-N-(1,2-oxazol-5-ylmethyl)butan-1-amine
CID 106417588
3,3,3-trifluoro-N-(1,2-oxazol-5-ylmethyl)propan-1-amine
CID 106417784
1-(isoxazol-5-yl)-N,N-dimethylmethanamine
CID 10678239
1-(Isoxazol-5-yl)-N-methylmethanamine
CID 23006271
Ethyl-isoxazol-5-ylmethyl-amine
CID 57419854
N-ethyl-N-(1,2-oxazol-5-ylmethyl)hydroxylamine
CID 59154889
N-methyl-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 59155144

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea?
The IUPAC name of 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea (CID 106415527) is 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea is CNC(=S)NCc1ccno1.
What is the InChIKey of 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea?
The InChIKey is JGNSKSDXIUKQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-7-6(11)8-4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H2,7,8,11).
What are the key properties of 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea?
1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea has a molecular weight of 171.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2-oxazol-5-ylmethyl)thiourea is sourced from PubChem (CID 106415527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).