1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C12H9ClFN3S2 — CID 11209212

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2cccs2)cc1Cl
InChIInChI=1S/C12H9ClFN3S2/c13-10-6-8(3-4-11(10)14)16-12(18)17-15-7-9-2-1-5-19-9/h1-7H,(H2,16,17,18)/b15-7+
InChIKeyRFBFFOOIDNVCSS-VIZOYTHASA-N
MW313.81 g/mol
LogP3.86
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 11209212) has the molecular formula C12H9ClFN3S2 and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID11209212
Molecular FormulaC12H9ClFN3S2
Molecular Weight313.81 g/mol
Exact Mass312.99
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2cccs2)cc1Cl
InChIInChI=1S/C12H9ClFN3S2/c13-10-6-8(3-4-11(10)14)16-12(18)17-15-7-9-2-1-5-19-9/h1-7H,(H2,16,17,18)/b15-7+
InChIKeyRFBFFOOIDNVCSS-VIZOYTHASA-N
XLogP3.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 11209212) is 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2cccs2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is RFBFFOOIDNVCSS-VIZOYTHASA-N. The full InChI is InChI=1S/C12H9ClFN3S2/c13-10-6-8(3-4-11(10)14)16-12(18)17-15-7-9-2-1-5-19-9/h1-7H,(H2,16,17,18)/b15-7+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 313.81 g/mol, XLogP of 3.86, 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-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 11209212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).