1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea

C17H19FN4O3S2 — CID 7978195

IUPAC1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-4-3-5-15(10-12)27(24,25)22-14-8-6-13(18)7-9-14/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyHGTYQPLALUNNKR-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.14
Rot. Bonds5

About 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea

1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea (PubChem CID 7978195) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
PubChem CID7978195
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-4-3-5-15(10-12)27(24,25)22-14-8-6-13(18)7-9-14/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26)
InChIKeyHGTYQPLALUNNKR-UHFFFAOYSA-N
XLogP2.14
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
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-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea (CID 7978195) is 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
The InChIKey is HGTYQPLALUNNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c1-11(2)19-17(26)21-20-16(23)12-4-3-5-15(10-12)27(24,25)22-14-8-6-13(18)7-9-14/h3-11,22H,1-2H3,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea?
1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea has a molecular weight of 410.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7978195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).