1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea

C18H22N2OS — CID 108888275

IUPAC1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
SMILESCCC(CC)NC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-3-14(4-2)19-18(21)20-16-12-8-9-13-17(16)22-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyVRJQXSJSQCYNMR-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.15
Rot. Bonds6

About 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea

1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea (PubChem CID 108888275) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
PubChem CID108888275
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
SMILESCCC(CC)NC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-3-14(4-2)19-18(21)20-16-12-8-9-13-17(16)22-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyVRJQXSJSQCYNMR-UHFFFAOYSA-N
XLogP5.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
2-amino-N-(2-phenylsulfanylphenyl)pentanamide
CID 61253814
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686
1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890916
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
1-(phenoxymethyl)-3-(2-phenylsulfanylphenyl)urea
CID 108888842
2-naphthalen-2-yloxy-N-(2-phenylsulfanylphenyl)butanamide
CID 43886290

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea?
The IUPAC name of 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea (CID 108888275) is 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea.
What is the SMILES notation for 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea?
The canonical SMILES for 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea is CCC(CC)NC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea?
The InChIKey is VRJQXSJSQCYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-14(4-2)19-18(21)20-16-12-8-9-13-17(16)22-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea?
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea has a molecular weight of 314.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea is sourced from PubChem (CID 108888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).