1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea

C17H25N3OS — CID 57306115

IUPAC1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
SMILESCCc1ccc(CC)c(C2=CC(CCNC(=S)NC)ON2)c1
InChIInChI=1S/C17H25N3OS/c1-4-12-6-7-13(5-2)15(10-12)16-11-14(21-20-16)8-9-19-17(22)18-3/h6-7,10-11,14,20H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeySBVNWHNWUADADF-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea

1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea (PubChem CID 57306115) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
PubChem CID57306115
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
SMILESCCc1ccc(CC)c(C2=CC(CCNC(=S)NC)ON2)c1
InChIInChI=1S/C17H25N3OS/c1-4-12-6-7-13(5-2)15(10-12)16-11-14(21-20-16)8-9-19-17(22)18-3/h6-7,10-11,14,20H,4-5,8-9H2,1-3H3,(H2,18,19,22)
InChIKeySBVNWHNWUADADF-UHFFFAOYSA-N
XLogP2.54
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethylthiourea
CID 57142421
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
CID 57203002
1-[1-(2,4-Dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 17282147
1-[1-(3,4-Dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 17374553
1-[1-(2,5-Dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 19675186
1-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 27474422
1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 27474424

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea (CID 57306115) is 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea is CCc1ccc(CC)c(C2=CC(CCNC(=S)NC)ON2)c1.
What is the InChIKey of 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea?
The InChIKey is SBVNWHNWUADADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-12-6-7-13(5-2)15(10-12)16-11-14(21-20-16)8-9-19-17(22)18-3/h6-7,10-11,14,20H,4-5,8-9H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea?
1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea has a molecular weight of 319.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,5-diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea is sourced from PubChem (CID 57306115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).