1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea

C14H21FN4O3S2 — CID 7977426

IUPAC1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F
InChIInChI=1S/C14H21FN4O3S2/c1-4-16-14(23)18-17-13(20)11-9-10(7-8-12(11)15)24(21,22)19(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,17,20)(H2,16,18,23)
InChIKeyBJQWOUZIZYIREW-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.99
Rot. Bonds6

About 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea

1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea (PubChem CID 7977426) has the molecular formula C14H21FN4O3S2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea
PubChem CID7977426
Molecular FormulaC14H21FN4O3S2
Molecular Weight376.48 g/mol
Exact Mass376.10
IUPAC Name1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F
InChIInChI=1S/C14H21FN4O3S2/c1-4-16-14(23)18-17-13(20)11-9-10(7-8-12(11)15)24(21,22)19(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,17,20)(H2,16,18,23)
InChIKeyBJQWOUZIZYIREW-UHFFFAOYSA-N
XLogP0.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea (CID 7977426) is 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F.
What is the InChIKey of 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea?
The InChIKey is BJQWOUZIZYIREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S2/c1-4-16-14(23)18-17-13(20)11-9-10(7-8-12(11)15)24(21,22)19(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,17,20)(H2,16,18,23).
What are the key properties of 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea?
1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea has a molecular weight of 376.48 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(diethylsulfamoyl)-2-fluorobenzoyl]amino]-3-ethylthiourea is sourced from PubChem (CID 7977426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).