1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea

C16H11ClFN3S2 — CID 21008676

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
SMILESFc1ccc(NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C16H11ClFN3S2/c17-12-8-11(6-7-13(12)18)19-15(22)21-16-20-14(9-23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)
InChIKeyKHTJPIWYPHWPGH-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.41
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea (PubChem CID 21008676) has the molecular formula C16H11ClFN3S2 and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
PubChem CID21008676
Molecular FormulaC16H11ClFN3S2
Molecular Weight363.87 g/mol
Exact Mass363.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
SMILESFc1ccc(NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C16H11ClFN3S2/c17-12-8-11(6-7-13(12)18)19-15(22)21-16-20-14(9-23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)
InChIKeyKHTJPIWYPHWPGH-UHFFFAOYSA-N
XLogP5.41
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
1-(3-chloro-4-fluorophenyl)-3-(2-phenylphenyl)thiourea
CID 19711789
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577116
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 47072656
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)thiourea
CID 134105058
2-benzamido-N-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 16914974
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 5207325
1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
CID 4763317
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea (CID 21008676) is 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea is Fc1ccc(NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is KHTJPIWYPHWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3S2/c17-12-8-11(6-7-13(12)18)19-15(22)21-16-20-14(9-23-16)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 363.87 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 21008676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).