1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea

C17H21FN4OS — CID 144838061

IUPAC1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea
SMILESCCc1cccc(N(N)C(=O)NN)c1SCc1cc(F)ccc1C
InChIInChI=1S/C17H21FN4OS/c1-3-12-5-4-6-15(22(20)17(23)21-19)16(12)24-10-13-9-14(18)8-7-11(13)2/h4-9H,3,10,19-20H2,1-2H3,(H,21,23)
InChIKeyKJOGDCXJKMAJFH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.25
Rot. Bonds5

About 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea

1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea (PubChem CID 144838061) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea
PubChem CID144838061
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea
SMILESCCc1cccc(N(N)C(=O)NN)c1SCc1cc(F)ccc1C
InChIInChI=1S/C17H21FN4OS/c1-3-12-5-4-6-15(22(20)17(23)21-19)16(12)24-10-13-9-14(18)8-7-11(13)2/h4-9H,3,10,19-20H2,1-2H3,(H,21,23)
InChIKeyKJOGDCXJKMAJFH-UHFFFAOYSA-N
XLogP3.25
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea (CID 144838061) is 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea is CCc1cccc(N(N)C(=O)NN)c1SCc1cc(F)ccc1C.
What is the InChIKey of 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea?
The InChIKey is KJOGDCXJKMAJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-3-12-5-4-6-15(22(20)17(23)21-19)16(12)24-10-13-9-14(18)8-7-11(13)2/h4-9H,3,10,19-20H2,1-2H3,(H,21,23).
What are the key properties of 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea?
1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 144838061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).