1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea

C20H22FN5O4S2 — CID 177371715

IUPAC1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NNC(=S)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H22FN5O4S2/c21-15-2-1-3-16(12-15)23-20(31)25-24-18(27)13-8-10-26(11-9-13)19(28)14-4-6-17(7-5-14)32(22,29)30/h1-7,12-13H,8-11H2,(H,24,27)(H2,22,29,30)(H2,23,25,31)
InChIKeyIPSJJFTUWHCQFH-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.34
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea

1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea (PubChem CID 177371715) has the molecular formula C20H22FN5O4S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea
PubChem CID177371715
Molecular FormulaC20H22FN5O4S2
Molecular Weight479.56 g/mol
Exact Mass479.11
IUPAC Name1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NNC(=S)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H22FN5O4S2/c21-15-2-1-3-16(12-15)23-20(31)25-24-18(27)13-8-10-26(11-9-13)19(28)14-4-6-17(7-5-14)32(22,29)30/h1-7,12-13H,8-11H2,(H,24,27)(H2,22,29,30)(H2,23,25,31)
InChIKeyIPSJJFTUWHCQFH-UHFFFAOYSA-N
XLogP1.34
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.34
H-Bond Donors ≤ 54
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-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea (CID 177371715) is 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea is NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NNC(=S)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea?
The InChIKey is IPSJJFTUWHCQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S2/c21-15-2-1-3-16(12-15)23-20(31)25-24-18(27)13-8-10-26(11-9-13)19(28)14-4-6-17(7-5-14)32(22,29)30/h1-7,12-13H,8-11H2,(H,24,27)(H2,22,29,30)(H2,23,25,31).
What are the key properties of 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea?
1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea has a molecular weight of 479.56 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]thiourea is sourced from PubChem (CID 177371715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).