1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

C17H26N2OS — CID 60729630

IUPAC1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCC1CCCO1
InChIInChI=1S/C17H26N2OS/c1-3-13-7-5-8-14(4-2)16(13)19-17(21)18-11-10-15-9-6-12-20-15/h5,7-8,15H,3-4,6,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyZGQAFWZTBQUYHW-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.67
Rot. Bonds6

About 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (PubChem CID 60729630) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
PubChem CID60729630
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESCCc1cccc(CC)c1NC(=S)NCCC1CCCO1
InChIInChI=1S/C17H26N2OS/c1-3-13-7-5-8-14(4-2)16(13)19-17(21)18-11-10-15-9-6-12-20-15/h5,7-8,15H,3-4,6,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyZGQAFWZTBQUYHW-UHFFFAOYSA-N
XLogP3.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.67
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

1-(2-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729328
N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
CID 60733960
3-N-(2,6-diethylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053055
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 62542838
4-N-(2,6-diethylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045638
N-(2,6-diethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016078
N-(2,6-diethylphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960084
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729222
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
methyl 3-[2-(oxolan-2-yl)ethylcarbamoyl]benzoate
CID 51086480

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (CID 60729630) is 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is CCc1cccc(CC)c1NC(=S)NCCC1CCCO1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is ZGQAFWZTBQUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-13-7-5-8-14(4-2)16(13)19-17(21)18-11-10-15-9-6-12-20-15/h5,7-8,15H,3-4,6,9-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 306.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 60729630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).