1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

C17H26N2OS — CID 2954985

IUPAC1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)C2CCCO2)cc1
InChIInChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21)
InChIKeyVZNJKBBAYIQBMP-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (PubChem CID 2954985) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
PubChem CID2954985
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)C2CCCO2)cc1
InChIInChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21)
InChIKeyVZNJKBBAYIQBMP-UHFFFAOYSA-N
XLogP4.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (CID 2954985) is 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is CCC(C)c1ccc(NC(=S)NC(C)C2CCCO2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is VZNJKBBAYIQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 306.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 2954985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).