1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

C15H22N2OS — CID 60729328

IUPAC1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESCCc1cccc(NC(=S)NCCC2CCCO2)c1
InChIInChI=1S/C15H22N2OS/c1-2-12-5-3-6-13(11-12)17-15(19)16-9-8-14-7-4-10-18-14/h3,5-6,11,14H,2,4,7-10H2,1H3,(H2,16,17,19)
InChIKeyBCUWAASABGGBMT-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.10
Rot. Bonds5

About 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (PubChem CID 60729328) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
PubChem CID60729328
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESCCc1cccc(NC(=S)NCCC2CCCO2)c1
InChIInChI=1S/C15H22N2OS/c1-2-12-5-3-6-13(11-12)17-15(19)16-9-8-14-7-4-10-18-14/h3,5-6,11,14H,2,4,7-10H2,1H3,(H2,16,17,19)
InChIKeyBCUWAASABGGBMT-UHFFFAOYSA-N
XLogP3.10
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
CID 60733960
1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729630
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729222
1-(2-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 62542838
3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111082910
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(3-ethylphenyl)acetamide
CID 55840577
1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
CID 94587170
N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111408640
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (CID 60729328) is 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is CCc1cccc(NC(=S)NCCC2CCCO2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is BCUWAASABGGBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-12-5-3-6-13(11-12)17-15(19)16-9-8-14-7-4-10-18-14/h3,5-6,11,14H,2,4,7-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 278.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 60729328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).