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

C17H16FN3OS2 — CID 100561181

IUPAC1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea
SMILESCC(C)n1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16FN3OS2/c1-10(2)21-14-8-7-13(9-15(14)24-17(21)22)20-16(23)19-12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyGTUOXQAPFAHQQA-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.59
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea (PubChem CID 100561181) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea
PubChem CID100561181
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea
SMILESCC(C)n1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16FN3OS2/c1-10(2)21-14-8-7-13(9-15(14)24-17(21)22)20-16(23)19-12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H2,19,20,23)
InChIKeyGTUOXQAPFAHQQA-UHFFFAOYSA-N
XLogP4.59
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.59
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

1-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)thiourea
CID 100548674
2-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560197
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 100550008
2,5-dimethyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100560457
1-(2-methoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)urea
CID 100561516
2-(2-methoxyphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244855
2-naphthalen-1-yloxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 133244800
3-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)naphthalene-2-carboxamide
CID 100557188
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549627
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552529
(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549791
3-chloro-4-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100560387

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea (CID 100561181) is 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea is CC(C)n1c(=O)sc2cc(NC(=S)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea?
The InChIKey is GTUOXQAPFAHQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-10(2)21-14-8-7-13(9-15(14)24-17(21)22)20-16(23)19-12-5-3-11(18)4-6-12/h3-10H,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea?
1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea has a molecular weight of 361.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 100561181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).