1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea

C16H26N2OS — CID 4205496

IUPAC1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea
SMILESCCCCSCCCNC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H26N2OS/c1-4-5-10-20-11-6-9-17-16(19)18-15-8-7-13(2)14(3)12-15/h7-8,12H,4-6,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyYFBGPBRSDDKTQE-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.35
Rot. Bonds8

About 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea

1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea (PubChem CID 4205496) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea
PubChem CID4205496
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea
SMILESCCCCSCCCNC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H26N2OS/c1-4-5-10-20-11-6-9-17-16(19)18-15-8-7-13(2)14(3)12-15/h7-8,12H,4-6,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyYFBGPBRSDDKTQE-UHFFFAOYSA-N
XLogP4.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea (CID 4205496) is 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea is CCCCSCCCNC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea?
The InChIKey is YFBGPBRSDDKTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-5-10-20-11-6-9-17-16(19)18-15-8-7-13(2)14(3)12-15/h7-8,12H,4-6,9-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea?
1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea has a molecular weight of 294.46 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropyl)-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 4205496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).