1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea

C18H14ClN3S2 — CID 44589307

IUPAC1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccc1-c1cccs1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3S2/c19-14-7-9-15(10-8-14)21-18(23)22-20-12-13-4-1-2-5-16(13)17-6-3-11-24-17/h1-12H,(H2,21,22,23)/b20-12+
InChIKeyGUWMIDBKAUGDCZ-UDWIEESQSA-N
MW371.92 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea

1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea (PubChem CID 44589307) has the molecular formula C18H14ClN3S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea
PubChem CID44589307
Molecular FormulaC18H14ClN3S2
Molecular Weight371.92 g/mol
Exact Mass371.03
IUPAC Name1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccccc1-c1cccs1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3S2/c19-14-7-9-15(10-8-14)21-18(23)22-20-12-13-4-1-2-5-16(13)17-6-3-11-24-17/h1-12H,(H2,21,22,23)/b20-12+
InChIKeyGUWMIDBKAUGDCZ-UDWIEESQSA-N
XLogP5.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.92
LogP ≤ 55.39
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-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea (CID 44589307) is 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea is S=C(N/N=C/c1ccccc1-c1cccs1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea?
The InChIKey is GUWMIDBKAUGDCZ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H14ClN3S2/c19-14-7-9-15(10-8-14)21-18(23)22-20-12-13-4-1-2-5-16(13)17-6-3-11-24-17/h1-12H,(H2,21,22,23)/b20-12+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea has a molecular weight of 371.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-(2-thiophen-2-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 44589307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).