N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide

C17H16Cl2N4S — CID 54187957

IUPACN-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN=C1NCc1ccccc1Cl
InChIInChI=1S/C17H16Cl2N4S/c18-13-5-3-6-14(10-13)22-17(24)23-9-8-20-16(23)21-11-12-4-1-2-7-15(12)19/h1-7,10H,8-9,11H2,(H,20,21)(H,22,24)
InChIKeyPGLIOGPKMKEWMX-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.15
Rot. Bonds3

About N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide

N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 54187957) has the molecular formula C17H16Cl2N4S and a molecular weight of 379.32 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide
PubChem CID54187957
Molecular FormulaC17H16Cl2N4S
Molecular Weight379.32 g/mol
Exact Mass378.05
IUPAC NameN-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCN=C1NCc1ccccc1Cl
InChIInChI=1S/C17H16Cl2N4S/c18-13-5-3-6-14(10-13)22-17(24)23-9-8-20-16(23)21-11-12-4-1-2-7-15(12)19/h1-7,10H,8-9,11H2,(H,20,21)(H,22,24)
InChIKeyPGLIOGPKMKEWMX-UHFFFAOYSA-N
XLogP4.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide (CID 54187957) is N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCN=C1NCc1ccccc1Cl.
What is the InChIKey of N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is PGLIOGPKMKEWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4S/c18-13-5-3-6-14(10-13)22-17(24)23-9-8-20-16(23)21-11-12-4-1-2-7-15(12)19/h1-7,10H,8-9,11H2,(H,20,21)(H,22,24).
What are the key properties of N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide?
N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 379.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(2-chlorophenyl)methylamino]-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 54187957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).