1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea

C16H23FN4O4S2 — CID 9425527

IUPAC1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C16H23FN4O4S2/c1-16(2,3)18-15(26)20-19-14(22)12-10-11(4-5-13(12)17)27(23,24)21-6-8-25-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,20,26)
InChIKeyYJTMXDGUTRHNTH-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.75
Rot. Bonds3

About 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea

1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 9425527) has the molecular formula C16H23FN4O4S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
PubChem CID9425527
Molecular FormulaC16H23FN4O4S2
Molecular Weight418.52 g/mol
Exact Mass418.11
IUPAC Name1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C16H23FN4O4S2/c1-16(2,3)18-15(26)20-19-14(22)12-10-11(4-5-13(12)17)27(23,24)21-6-8-25-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,20,26)
InChIKeyYJTMXDGUTRHNTH-UHFFFAOYSA-N
XLogP0.75
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea (CID 9425527) is 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is YJTMXDGUTRHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O4S2/c1-16(2,3)18-15(26)20-19-14(22)12-10-11(4-5-13(12)17)27(23,24)21-6-8-25-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,20,26).
What are the key properties of 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 418.52 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 9425527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).