3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea

C16H24N2OS — CID 57079803

IUPAC3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea
SMILESCCc1cc(CC)c(N(S)C(=O)NC2CC2)c(CC)c1
InChIInChI=1S/C16H24N2OS/c1-4-11-9-12(5-2)15(13(6-3)10-11)18(20)16(19)17-14-7-8-14/h9-10,14,20H,4-8H2,1-3H3,(H,17,19)
InChIKeyBXOHSWMGGSOQNU-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.90
Rot. Bonds5

About 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea

3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea (PubChem CID 57079803) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea.

Molecular Properties

Compound Name3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea
PubChem CID57079803
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea
SMILESCCc1cc(CC)c(N(S)C(=O)NC2CC2)c(CC)c1
InChIInChI=1S/C16H24N2OS/c1-4-11-9-12(5-2)15(13(6-3)10-11)18(20)16(19)17-14-7-8-14/h9-10,14,20H,4-8H2,1-3H3,(H,17,19)
InChIKeyBXOHSWMGGSOQNU-UHFFFAOYSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea?
The IUPAC name of 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea (CID 57079803) is 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea.
What is the SMILES notation for 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea?
The canonical SMILES for 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea is CCc1cc(CC)c(N(S)C(=O)NC2CC2)c(CC)c1.
What is the InChIKey of 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea?
The InChIKey is BXOHSWMGGSOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-11-9-12(5-2)15(13(6-3)10-11)18(20)16(19)17-14-7-8-14/h9-10,14,20H,4-8H2,1-3H3,(H,17,19).
What are the key properties of 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea?
3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea has a molecular weight of 292.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea is sourced from PubChem (CID 57079803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).