1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea

C13H15N3OS — CID 47950220

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
SMILESCc1noc(C)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3OS/c1-9-12(10(2)17-16-9)8-14-13(18)15-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,14,15,18)
InChIKeyHKDOWTMWPHEUHV-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.78
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea (PubChem CID 47950220) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
PubChem CID47950220
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
SMILESCc1noc(C)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3OS/c1-9-12(10(2)17-16-9)8-14-13(18)15-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,14,15,18)
InChIKeyHKDOWTMWPHEUHV-UHFFFAOYSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.78
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

1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
CID 47950224
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea
CID 2108386
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-oxoethyl]benzamide
CID 47935404
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 47950274
trans-(1S,2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 97314365
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(1-hydroxyethyl)phenyl]urea
CID 79231131
1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
CID 19326795
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63260892
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 102610247
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-phenoxyethyl)urea
CID 47863203

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea (CID 47950220) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea is Cc1noc(C)c1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea?
The InChIKey is HKDOWTMWPHEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-12(10(2)17-16-9)8-14-13(18)15-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea has a molecular weight of 261.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 47950220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).