1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea

C20H14ClFN2OS — CID 4120115

IUPAC1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C20H14ClFN2OS/c21-13-10-11-18(24-20(26)23-14-6-2-1-3-7-14)16(12-13)19(25)15-8-4-5-9-17(15)22/h1-12H,(H2,23,24,26)
InChIKeyVOEFLAPPMPEFMU-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.52
Rot. Bonds4

About 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea

1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea (PubChem CID 4120115) has the molecular formula C20H14ClFN2OS and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
PubChem CID4120115
Molecular FormulaC20H14ClFN2OS
Molecular Weight384.86 g/mol
Exact Mass384.05
IUPAC Name1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C20H14ClFN2OS/c21-13-10-11-18(24-20(26)23-14-6-2-1-3-7-14)16(12-13)19(25)15-8-4-5-9-17(15)22/h1-12H,(H2,23,24,26)
InChIKeyVOEFLAPPMPEFMU-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea
CID 10544659
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 100642465
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1H-imidazol-2-ylsulfanyl)acetamide
CID 67947834

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea (CID 4120115) is 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea is O=C(c1ccccc1F)c1cc(Cl)ccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea?
The InChIKey is VOEFLAPPMPEFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2OS/c21-13-10-11-18(24-20(26)23-14-6-2-1-3-7-14)16(12-13)19(25)15-8-4-5-9-17(15)22/h1-12H,(H2,23,24,26).
What are the key properties of 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea?
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea has a molecular weight of 384.86 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 4120115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).