3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea

C14H18ClFN2O2S — CID 87431464

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea
SMILESC=CC[C@@H](COS)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-3-5-11(9-20-21)18(2)14(19)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,21H,1,5,8-9H2,2H3,(H,17,19)/t11-/m0/s1
InChIKeyPVMBJHHFSSPXMN-NSHDSACASA-N
MW332.83 g/mol
LogP3.43
Rot. Bonds7

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea

3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea (PubChem CID 87431464) 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-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea
PubChem CID87431464
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea
SMILESC=CC[C@@H](COS)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-3-5-11(9-20-21)18(2)14(19)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,21H,1,5,8-9H2,2H3,(H,17,19)/t11-/m0/s1
InChIKeyPVMBJHHFSSPXMN-NSHDSACASA-N
XLogP3.43
TPSA41.57 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 ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea (CID 87431464) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea is C=CC[C@@H](COS)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea?
The InChIKey is PVMBJHHFSSPXMN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c1-3-5-11(9-20-21)18(2)14(19)17-8-10-6-4-7-12(16)13(10)15/h3-4,6-7,11,21H,1,5,8-9H2,2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea has a molecular weight of 332.83 g/mol, XLogP of 3.43, 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-methyl-1-[(2S)-1-sulfanyloxypent-4-en-2-yl]urea is sourced from PubChem (CID 87431464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).