1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea

C16H14FN3OS2 — CID 100548674

IUPAC1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea
SMILESCCn1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H14FN3OS2/c1-2-20-13-8-7-12(9-14(13)23-16(20)21)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,22)
InChIKeyYHWOJAUCQCBIHH-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.03
Rot. Bonds3

About 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea

1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 100548674) has the molecular formula C16H14FN3OS2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea
PubChem CID100548674
Molecular FormulaC16H14FN3OS2
Molecular Weight347.44 g/mol
Exact Mass347.06
IUPAC Name1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea
SMILESCCn1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H14FN3OS2/c1-2-20-13-8-7-12(9-14(13)23-16(20)21)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,22)
InChIKeyYHWOJAUCQCBIHH-UHFFFAOYSA-N
XLogP4.03
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 46352529
1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea
CID 100561181
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluorophenoxy)butanamide
CID 100544474
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133235029
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 100545172
2-ethoxy-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46249436
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methylphenoxy)acetamide
CID 22577350
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100537338
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540537
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 100537432

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea (CID 100548674) is 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea is CCn1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is YHWOJAUCQCBIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS2/c1-2-20-13-8-7-12(9-14(13)23-16(20)21)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,22).
What are the key properties of 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea?
1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 347.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100548674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).