1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea

C14H10Cl2FN3S — CID 5424582

IUPAC1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(/C=N\NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2FN3S/c15-10-3-6-13(12(16)7-10)19-14(21)20-18-8-9-1-4-11(17)5-2-9/h1-8H,(H2,19,20,21)/b18-8-
InChIKeyRVLXBSYISIMSQS-LSCVHKIXSA-N
MW342.23 g/mol
LogP4.45
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea (PubChem CID 5424582) has the molecular formula C14H10Cl2FN3S and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
PubChem CID5424582
Molecular FormulaC14H10Cl2FN3S
Molecular Weight342.23 g/mol
Exact Mass341.00
IUPAC Name1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(/C=N\NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2FN3S/c15-10-3-6-13(12(16)7-10)19-14(21)20-18-8-9-1-4-11(17)5-2-9/h1-8H,(H2,19,20,21)/b18-8-
InChIKeyRVLXBSYISIMSQS-LSCVHKIXSA-N
XLogP4.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea
CID 6902290
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(2,4-difluorophenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 17337728
1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
CID 27484864
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
N-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
CID 6884747
4-chloro-2-N-[(4-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide
CID 67494565

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea (CID 5424582) is 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea is Fc1ccc(/C=N\NC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea?
The InChIKey is RVLXBSYISIMSQS-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H10Cl2FN3S/c15-10-3-6-13(12(16)7-10)19-14(21)20-18-8-9-1-4-11(17)5-2-9/h1-8H,(H2,19,20,21)/b18-8-.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea has a molecular weight of 342.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 5424582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).