1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea

C19H20N2O3S — CID 23185301

IUPAC1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea
SMILESCC(C#CCSCc1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIInChI=1S/C19H20N2O3S/c1-15(21(23)19(20)22)7-6-12-25-14-16-8-5-11-18(13-16)24-17-9-3-2-4-10-17/h2-5,8-11,13,15,23H,12,14H2,1H3,(H2,20,22)
InChIKeyFYBKFGZJCKQLCR-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.87
Rot. Bonds6

About 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea

1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea (PubChem CID 23185301) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea
PubChem CID23185301
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea
SMILESCC(C#CCSCc1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIInChI=1S/C19H20N2O3S/c1-15(21(23)19(20)22)7-6-12-25-14-16-8-5-11-18(13-16)24-17-9-3-2-4-10-17/h2-5,8-11,13,15,23H,12,14H2,1H3,(H2,20,22)
InChIKeyFYBKFGZJCKQLCR-UHFFFAOYSA-N
XLogP3.87
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid
CID 174495542
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
CID 174876749
CID 174876749
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea?
The IUPAC name of 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea (CID 23185301) is 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea.
What is the SMILES notation for 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea?
The canonical SMILES for 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea is CC(C#CCSCc1cccc(Oc2ccccc2)c1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea?
The InChIKey is FYBKFGZJCKQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-15(21(23)19(20)22)7-6-12-25-14-16-8-5-11-18(13-16)24-17-9-3-2-4-10-17/h2-5,8-11,13,15,23H,12,14H2,1H3,(H2,20,22).
What are the key properties of 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea?
1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea has a molecular weight of 356.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea is sourced from PubChem (CID 23185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).