1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea

C17H22N2O2S — CID 87937821

IUPAC1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea
SMILESCCCCNC(=O)NSCCc1cccc2ccc(O)cc12
InChIInChI=1S/C17H22N2O2S/c1-2-3-10-18-17(21)19-22-11-9-14-6-4-5-13-7-8-15(20)12-16(13)14/h4-8,12,20H,2-3,9-11H2,1H3,(H2,18,19,21)
InChIKeyUVTQUFLBTKAFMN-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.84
Rot. Bonds7

About 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea

1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea (PubChem CID 87937821) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea
PubChem CID87937821
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea
SMILESCCCCNC(=O)NSCCc1cccc2ccc(O)cc12
InChIInChI=1S/C17H22N2O2S/c1-2-3-10-18-17(21)19-22-11-9-14-6-4-5-13-7-8-15(20)12-16(13)14/h4-8,12,20H,2-3,9-11H2,1H3,(H2,18,19,21)
InChIKeyUVTQUFLBTKAFMN-UHFFFAOYSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-butyl-3-naphthalen-1-ylsulfonylurea
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea?
The IUPAC name of 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea (CID 87937821) is 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea?
The canonical SMILES for 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea is CCCCNC(=O)NSCCc1cccc2ccc(O)cc12.
What is the InChIKey of 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea?
The InChIKey is UVTQUFLBTKAFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-10-18-17(21)19-22-11-9-14-6-4-5-13-7-8-15(20)12-16(13)14/h4-8,12,20H,2-3,9-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea?
1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea has a molecular weight of 318.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(7-hydroxynaphthalen-1-yl)ethylsulfanyl]urea is sourced from PubChem (CID 87937821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).