1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea

C15H9F4N3OS2 — CID 44818647

IUPAC1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C15H9F4N3OS2/c16-8-1-3-9(4-2-8)20-13(24)22-14-21-11-6-5-10(7-12(11)25-14)23-15(17,18)19/h1-7H,(H2,20,21,22,24)
InChIKeyGMFQNJDODNMJRQ-UHFFFAOYSA-N
MW387.38 g/mol
LogP5.14
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea

1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea (PubChem CID 44818647) has the molecular formula C15H9F4N3OS2 and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea
PubChem CID44818647
Molecular FormulaC15H9F4N3OS2
Molecular Weight387.38 g/mol
Exact Mass387.01
IUPAC Name1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C15H9F4N3OS2/c16-8-1-3-9(4-2-8)20-13(24)22-14-21-11-6-5-10(7-12(11)25-14)23-15(17,18)19/h1-7H,(H2,20,21,22,24)
InChIKeyGMFQNJDODNMJRQ-UHFFFAOYSA-N
XLogP5.14
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 55.14
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

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea (CID 44818647) is 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea is Fc1ccc(NC(=S)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea?
The InChIKey is GMFQNJDODNMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3OS2/c16-8-1-3-9(4-2-8)20-13(24)22-14-21-11-6-5-10(7-12(11)25-14)23-15(17,18)19/h1-7H,(H2,20,21,22,24).
What are the key properties of 1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea?
1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea has a molecular weight of 387.38 g/mol, XLogP of 5.14, 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-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea is sourced from PubChem (CID 44818647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).