1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

C17H17ClFN3O3S2 — CID 19680375

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1)N1CCOCC1
InChIInChI=1S/C17H17ClFN3O3S2/c18-15-11-13(4-5-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26)
InChIKeyFSHGPOBXNXPQTQ-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 19680375) has the molecular formula C17H17ClFN3O3S2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID19680375
Molecular FormulaC17H17ClFN3O3S2
Molecular Weight429.93 g/mol
Exact Mass429.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1)N1CCOCC1
InChIInChI=1S/C17H17ClFN3O3S2/c18-15-11-13(4-5-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26)
InChIKeyFSHGPOBXNXPQTQ-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (CID 19680375) is 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1)N1CCOCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is FSHGPOBXNXPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2/c18-15-11-13(4-5-16(15)19)21-17(26)20-12-2-1-3-14(10-12)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9H2,(H2,20,21,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 429.93 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).