3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

C16H21N3O3S — CID 97225895

IUPAC3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
SMILESCc1noc(C)c1N(C)C(=O)NCC[S@@](=O)Cc1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12-15(13(2)22-18-12)19(3)16(20)17-9-10-23(21)11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20)/t23-/m1/s1
InChIKeyHKRBFCNKVZQBSF-HSZRJFAPSA-N
MW335.43 g/mol
LogP2.39
Rot. Bonds6

About 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 97225895) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
PubChem CID97225895
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
SMILESCc1noc(C)c1N(C)C(=O)NCC[S@@](=O)Cc1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12-15(13(2)22-18-12)19(3)16(20)17-9-10-23(21)11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20)/t23-/m1/s1
InChIKeyHKRBFCNKVZQBSF-HSZRJFAPSA-N
XLogP2.39
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea 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 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The IUPAC name of 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 97225895) is 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.
What is the SMILES notation for 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The canonical SMILES for 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1N(C)C(=O)NCC[S@@](=O)Cc1ccccc1.
What is the InChIKey of 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
The InChIKey is HKRBFCNKVZQBSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-15(13(2)22-18-12)19(3)16(20)17-9-10-23(21)11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20)/t23-/m1/s1.
What are the key properties of 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?
3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 335.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-benzylsulfinyl]ethyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 97225895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).