1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C16H24N2OS — CID 2941776

IUPAC1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-3-5-13-7-9-14(10-8-13)18-16(20)17-12-15-6-4-11-19-15/h7-10,15H,2-6,11-12H2,1H3,(H2,17,18,20)
InChIKeyPODFYMUYOIDQOG-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2941776) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2941776
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-3-5-13-7-9-14(10-8-13)18-16(20)17-12-15-6-4-11-19-15/h7-10,15H,2-6,11-12H2,1H3,(H2,17,18,20)
InChIKeyPODFYMUYOIDQOG-UHFFFAOYSA-N
XLogP3.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.49
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-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2941776) is 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea is CCCCc1ccc(NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PODFYMUYOIDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-5-13-7-9-14(10-8-13)18-16(20)17-12-15-6-4-11-19-15/h7-10,15H,2-6,11-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 292.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2941776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).