3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea

C14H18ClFN2O2S — CID 143763830

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea
SMILESC=CC[C@@H](SCO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-3-5-12(21-9-19)18(2)14(20)17-8-10-6-4-7-11(16)13(10)15/h3-4,6-7,12,19H,1,5,8-9H2,2H3,(H,17,20)/t12-/m1/s1
InChIKeyYEICSFNSLIZZAK-GFCCVEGCSA-N
MW332.83 g/mol
LogP3.21
Rot. Bonds7

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea (PubChem CID 143763830) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea
PubChem CID143763830
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea
SMILESC=CC[C@@H](SCO)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-3-5-12(21-9-19)18(2)14(20)17-8-10-6-4-7-11(16)13(10)15/h3-4,6-7,12,19H,1,5,8-9H2,2H3,(H,17,20)/t12-/m1/s1
InChIKeyYEICSFNSLIZZAK-GFCCVEGCSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-5-hydroxypent-4-en-2-yl]-1-methylurea
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3-[(2-chloro-3-fluorophenyl)methyl]-1-[(3R)-1-hydroxy-3-methyl-2-sulfanylhex-5-en-3-yl]-1-methylurea
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3-[(2-Chloro-3-fluorophenyl)methyl]-1-[5-(2-hydroxyethylcarbamoylamino)pentan-2-yl]-1-methylurea
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1-(5-Aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 90745091
3-[(2-Chloro-3-fluorophenyl)methyl]-1-methyl-1-pent-4-en-2-ylurea
CID 91329326
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea (CID 143763830) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea is C=CC[C@@H](SCO)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea?
The InChIKey is YEICSFNSLIZZAK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c1-3-5-12(21-9-19)18(2)14(20)17-8-10-6-4-7-11(16)13(10)15/h3-4,6-7,12,19H,1,5,8-9H2,2H3,(H,17,20)/t12-/m1/s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea has a molecular weight of 332.83 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(1R)-1-(hydroxymethylsulfanyl)but-3-enyl]-1-methylurea is sourced from PubChem (CID 143763830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).