1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea

C16H13FN4O2S2 — CID 9469319

IUPAC1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(CSc1nc2ccccc2o1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2S2/c17-10-5-7-11(8-6-10)18-15(24)21-20-14(22)9-25-16-19-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,20,22)(H2,18,21,24)
InChIKeyLKJQWNBCZNWNDV-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.08
Rot. Bonds4

About 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9469319) has the molecular formula C16H13FN4O2S2 and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9469319
Molecular FormulaC16H13FN4O2S2
Molecular Weight376.44 g/mol
Exact Mass376.05
IUPAC Name1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(CSc1nc2ccccc2o1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O2S2/c17-10-5-7-11(8-6-10)18-15(24)21-20-14(22)9-25-16-19-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,20,22)(H2,18,21,24)
InChIKeyLKJQWNBCZNWNDV-UHFFFAOYSA-N
XLogP3.08
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.08
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'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
1-[[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]-3-phenylthiourea
CID 10760923
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 9427931
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 9471387

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea (CID 9469319) is 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea is O=C(CSc1nc2ccccc2o1)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is LKJQWNBCZNWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S2/c17-10-5-7-11(8-6-10)18-15(24)21-20-14(22)9-25-16-19-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,20,22)(H2,18,21,24).
What are the key properties of 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 376.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).