1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C20H21FN4O3S2 — CID 2422943

IUPAC1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESN#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F
InChIInChI=1S/C20H21FN4O3S2/c21-18-4-1-2-5-19(18)25(11-3-10-22)20(29)23-16-6-8-17(9-7-16)30(26,27)24-12-14-28-15-13-24/h1-2,4-9H,3,11-15H2,(H,23,29)
InChIKeyRQNZPWRUWGTZPF-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.96
Rot. Bonds6

About 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 2422943) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID2422943
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESN#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F
InChIInChI=1S/C20H21FN4O3S2/c21-18-4-1-2-5-19(18)25(11-3-10-22)20(29)23-16-6-8-17(9-7-16)30(26,27)24-12-14-28-15-13-24/h1-2,4-9H,3,11-15H2,(H,23,29)
InChIKeyRQNZPWRUWGTZPF-UHFFFAOYSA-N
XLogP2.96
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 2422943) is 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F.
What is the InChIKey of 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is RQNZPWRUWGTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c21-18-4-1-2-5-19(18)25(11-3-10-22)20(29)23-16-6-8-17(9-7-16)30(26,27)24-12-14-28-15-13-24/h1-2,4-9H,3,11-15H2,(H,23,29).
What are the key properties of 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 448.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2422943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).