1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea

C17H16FN5O2S — CID 17378320

IUPAC1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
SMILESFc1cccc(NC(=S)Nc2ccc(N3CCOCC3)c3nonc23)c1
InChIInChI=1S/C17H16FN5O2S/c18-11-2-1-3-12(10-11)19-17(26)20-13-4-5-14(16-15(13)21-25-22-16)23-6-8-24-9-7-23/h1-5,10H,6-9H2,(H2,19,20,26)
InChIKeyVYKFFOFIDCEJDK-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.01
Rot. Bonds3

About 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea

1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea (PubChem CID 17378320) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
PubChem CID17378320
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
SMILESFc1cccc(NC(=S)Nc2ccc(N3CCOCC3)c3nonc23)c1
InChIInChI=1S/C17H16FN5O2S/c18-11-2-1-3-12(10-11)19-17(26)20-13-4-5-14(16-15(13)21-25-22-16)23-6-8-24-9-7-23/h1-5,10H,6-9H2,(H2,19,20,26)
InChIKeyVYKFFOFIDCEJDK-UHFFFAOYSA-N
XLogP3.01
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17380861
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
CID 17266654
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
1-(3-fluorophenyl)-3-[1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 133231017
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598
1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol
CID 168638208
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
CID 27519968
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706351

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea (CID 17378320) is 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea is Fc1cccc(NC(=S)Nc2ccc(N3CCOCC3)c3nonc23)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
The InChIKey is VYKFFOFIDCEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c18-11-2-1-3-12(10-11)19-17(26)20-13-4-5-14(16-15(13)21-25-22-16)23-6-8-24-9-7-23/h1-5,10H,6-9H2,(H2,19,20,26).
What are the key properties of 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea?
1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea has a molecular weight of 373.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea is sourced from PubChem (CID 17378320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).