1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea

C15H15FN4OS — CID 11347704

IUPAC1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea
SMILESO=C(CNc1ccc(F)cc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H15FN4OS/c16-11-6-8-12(9-7-11)17-10-14(21)19-20-15(22)18-13-4-2-1-3-5-13/h1-9,17H,10H2,(H,19,21)(H2,18,20,22)
InChIKeyVDECSCSJHBCXRW-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.26
Rot. Bonds4

About 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea

1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea (PubChem CID 11347704) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea
PubChem CID11347704
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea
SMILESO=C(CNc1ccc(F)cc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H15FN4OS/c16-11-6-8-12(9-7-11)17-10-14(21)19-20-15(22)18-13-4-2-1-3-5-13/h1-9,17H,10H2,(H,19,21)(H2,18,20,22)
InChIKeyVDECSCSJHBCXRW-UHFFFAOYSA-N
XLogP2.26
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea (CID 11347704) is 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea is O=C(CNc1ccc(F)cc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea?
The InChIKey is VDECSCSJHBCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c16-11-6-8-12(9-7-11)17-10-14(21)19-20-15(22)18-13-4-2-1-3-5-13/h1-9,17H,10H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea?
1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea has a molecular weight of 318.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluoroanilino)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 11347704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).