1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea

C12H9Cl2N3S2 — CID 6902290

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccsc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3S2/c13-9-1-2-11(10(14)5-9)16-12(18)17-15-6-8-3-4-19-7-8/h1-7H,(H2,16,17,18)/b15-6+
InChIKeyJRSMUPSBSZLTGK-GIDUJCDVSA-N
MW330.27 g/mol
LogP4.38
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea (PubChem CID 6902290) has the molecular formula C12H9Cl2N3S2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea
PubChem CID6902290
Molecular FormulaC12H9Cl2N3S2
Molecular Weight330.27 g/mol
Exact Mass328.96
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccsc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3S2/c13-9-1-2-11(10(14)5-9)16-12(18)17-15-6-8-3-4-19-7-8/h1-7H,(H2,16,17,18)/b15-6+
InChIKeyJRSMUPSBSZLTGK-GIDUJCDVSA-N
XLogP4.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-(2,4-dichlorophenyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 40571329
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)thiourea
CID 6884747
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylideneamino]thiourea
CID 3851146
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
CID 2206586

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea (CID 6902290) is 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea is S=C(N/N=C/c1ccsc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea?
The InChIKey is JRSMUPSBSZLTGK-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H9Cl2N3S2/c13-9-1-2-11(10(14)5-9)16-12(18)17-15-6-8-3-4-19-7-8/h1-7H,(H2,16,17,18)/b15-6+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea has a molecular weight of 330.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-thiophen-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 6902290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).