1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea

C18H17FN4O3S — CID 9468603

IUPAC1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
SMILESO=C(CCCn1c(=O)oc2ccccc21)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H17FN4O3S/c19-12-6-1-2-7-13(12)20-17(27)22-21-16(24)10-5-11-23-14-8-3-4-9-15(14)26-18(23)25/h1-4,6-9H,5,10-11H2,(H,21,24)(H2,20,22,27)
InChIKeyVWYQOSGMRMFHTF-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea

1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea (PubChem CID 9468603) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
PubChem CID9468603
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
SMILESO=C(CCCn1c(=O)oc2ccccc21)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H17FN4O3S/c19-12-6-1-2-7-13(12)20-17(27)22-21-16(24)10-5-11-23-14-8-3-4-9-15(14)26-18(23)25/h1-4,6-9H,5,10-11H2,(H,21,24)(H2,20,22,27)
InChIKeyVWYQOSGMRMFHTF-UHFFFAOYSA-N
XLogP2.53
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.53
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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Related Compounds

N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
CID 9426017
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728181
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 24637381
N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 56516274
N'-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]thiophene-2-carbohydrazide
CID 4789093
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 7779812
N-(2-methylpropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 18089950
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118
1-(2-fluorophenyl)-3-[(4-morpholin-4-yl-4-oxobutanoyl)amino]thiourea
CID 9468842
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020
1-(2-fluorophenyl)-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]thiourea
CID 9468573

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea (CID 9468603) is 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea is O=C(CCCn1c(=O)oc2ccccc21)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The InChIKey is VWYQOSGMRMFHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-12-6-1-2-7-13(12)20-17(27)22-21-16(24)10-5-11-23-14-8-3-4-9-15(14)26-18(23)25/h1-4,6-9H,5,10-11H2,(H,21,24)(H2,20,22,27).
What are the key properties of 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea has a molecular weight of 388.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea is sourced from PubChem (CID 9468603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).