1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C20H23FN4O4S2 — CID 5198611

IUPAC1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O4S2/c1-13-4-5-14(19(26)23-24-20(30)22-12-17-3-2-10-29-17)11-18(13)31(27,28)25-16-8-6-15(21)7-9-16/h4-9,11,17,25H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,30)
InChIKeyHGMPNGQJTACUFF-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.22
Rot. Bonds6

About 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 5198611) has the molecular formula C20H23FN4O4S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID5198611
Molecular FormulaC20H23FN4O4S2
Molecular Weight466.56 g/mol
Exact Mass466.11
IUPAC Name1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1S(=O)(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O4S2/c1-13-4-5-14(19(26)23-24-20(30)22-12-17-3-2-10-29-17)11-18(13)31(27,28)25-16-8-6-15(21)7-9-16/h4-9,11,17,25H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,30)
InChIKeyHGMPNGQJTACUFF-UHFFFAOYSA-N
XLogP2.22
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.22
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-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 5198611) is 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1S(=O)(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is HGMPNGQJTACUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S2/c1-13-4-5-14(19(26)23-24-20(30)22-12-17-3-2-10-29-17)11-18(13)31(27,28)25-16-8-6-15(21)7-9-16/h4-9,11,17,25H,2-3,10,12H2,1H3,(H,23,26)(H2,22,24,30).
What are the key properties of 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 466.56 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-fluorophenyl)sulfamoyl]-4-methylbenzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).