1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea

C15H13FN6OS — CID 848935

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H13FN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24)
InChIKeyICADMNLDXYCYNG-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.59
Rot. Bonds3

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 848935) has the molecular formula C15H13FN6OS and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID848935
Molecular FormulaC15H13FN6OS
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H13FN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24)
InChIKeyICADMNLDXYCYNG-UHFFFAOYSA-N
XLogP1.59
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea (CID 848935) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea is O=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is ICADMNLDXYCYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6OS/c16-10-5-7-11(8-6-10)17-15(24)20-19-14(23)9-22-13-4-2-1-3-12(13)18-21-22/h1-8H,9H2,(H,19,23)(H2,17,20,24).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 344.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 848935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).