1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea

C14H19ClFN3O2S — CID 17383850

IUPAC1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFN3O2S/c1-2-3-6-17-14(21)19-18-13(20)9-22-8-10-4-5-11(16)7-12(10)15/h4-5,7H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyLPUMJNNEILNRTO-UHFFFAOYSA-N
MW347.84 g/mol
LogP2.84
Rot. Bonds7

About 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea

1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea (PubChem CID 17383850) has the molecular formula C14H19ClFN3O2S and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea
PubChem CID17383850
Molecular FormulaC14H19ClFN3O2S
Molecular Weight347.84 g/mol
Exact Mass347.09
IUPAC Name1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFN3O2S/c1-2-3-6-17-14(21)19-18-13(20)9-22-8-10-4-5-11(16)7-12(10)15/h4-5,7H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyLPUMJNNEILNRTO-UHFFFAOYSA-N
XLogP2.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea?
The IUPAC name of 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea (CID 17383850) is 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea is CCCCNC(=O)NNC(=O)CSCc1ccc(F)cc1Cl.
What is the InChIKey of 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea?
The InChIKey is LPUMJNNEILNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O2S/c1-2-3-6-17-14(21)19-18-13(20)9-22-8-10-4-5-11(16)7-12(10)15/h4-5,7H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea?
1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea has a molecular weight of 347.84 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]urea is sourced from PubChem (CID 17383850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).