1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea

C12H13N3OS — CID 121008642

IUPAC1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ncco1
InChIInChI=1S/C12H13N3OS/c17-12(15-11-13-8-9-16-11)14-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,17)
InChIKeySAGXLZFLWVVCMJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.20
Rot. Bonds4

About 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea

1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 121008642) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID121008642
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ncco1
InChIInChI=1S/C12H13N3OS/c17-12(15-11-13-8-9-16-11)14-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,17)
InChIKeySAGXLZFLWVVCMJ-UHFFFAOYSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1-(2-oxazolyl)-3-(o-tolyl)-
CID 118851
1-Oxazol-2-yl-3-phenethyl-urea
CID 482071
1-(1,3-oxazol-2-yl)-3-[(1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethyl]urea
CID 99706450
N-(1,3-oxazol-2-yl)propanamide;trifluoromethylbenzene
CID 70489067
4,4,4-trifluoro-N-(1,3-oxazol-2-yl)-3-phenylbutanamide
CID 70489070
1-[(4-Fluorophenyl)methyl]-3-(1,3-oxazol-2-yl)urea
CID 118455455
N-[(E)-1-(4-fluorophenyl)-2-iodobut-1-enyl]-1,3-oxazol-2-amine
CID 143678607
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
CID 172392995
N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1,3-oxazol-2-amine
CID 172507031
N-[(4-fluorophenyl)methyl]-1,3-oxazol-2-amine
CID 16244126
N-[(3-fluorophenyl)methyl]-1,3-oxazol-2-amine
CID 16244127
N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
CID 16244131

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea (CID 121008642) is 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ncco1.
What is the InChIKey of 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is SAGXLZFLWVVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c17-12(15-11-13-8-9-16-11)14-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,17).
What are the key properties of 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 247.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 121008642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).