1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea

C14H10Cl2FN3S — CID 11371268

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H10Cl2FN3S/c15-10-3-1-9(2-4-10)8-18-20-14(21)19-11-5-6-13(17)12(16)7-11/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyVSKAMNVJSWUMTH-QGMBQPNBSA-N
MW342.23 g/mol
LogP4.45
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea (PubChem CID 11371268) has the molecular formula C14H10Cl2FN3S and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
PubChem CID11371268
Molecular FormulaC14H10Cl2FN3S
Molecular Weight342.23 g/mol
Exact Mass341.00
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H10Cl2FN3S/c15-10-3-1-9(2-4-10)8-18-20-14(21)19-11-5-6-13(17)12(16)7-11/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyVSKAMNVJSWUMTH-QGMBQPNBSA-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-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea
CID 6902118
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 19660151
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
CID 145167085
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea (CID 11371268) is 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea?
The InChIKey is VSKAMNVJSWUMTH-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H10Cl2FN3S/c15-10-3-1-9(2-4-10)8-18-20-14(21)19-11-5-6-13(17)12(16)7-11/h1-8H,(H2,19,20,21)/b18-8+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)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-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 11371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).