1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea

C18H24N2OS — CID 70696372

IUPAC1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2OS/c1-22-16-4-2-15(3-5-16)19-17(21)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
InChIKeyKESRBXDCEOJTMO-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.50
Rot. Bonds3

About 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea

1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 70696372) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea
PubChem CID70696372
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2OS/c1-22-16-4-2-15(3-5-16)19-17(21)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
InChIKeyKESRBXDCEOJTMO-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea (CID 70696372) is 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is KESRBXDCEOJTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-22-16-4-2-15(3-5-16)19-17(21)20-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea?
1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 316.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 70696372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).