O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate

C12H11Cl2N3OS — CID 140542063

IUPACO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
SMILESNC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3OS/c13-8-1-2-9(10(14)5-8)11(18-12(15)19)6-17-4-3-16-7-17/h1-5,7,11H,6H2,(H2,15,19)
InChIKeyOWOPAZXBLXARGK-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.19
Rot. Bonds4

About O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate

O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate (PubChem CID 140542063) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate.

Molecular Properties

Compound NameO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
PubChem CID140542063
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC NameO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
SMILESNC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N3OS/c13-8-1-2-9(10(14)5-8)11(18-12(15)19)6-17-4-3-16-7-17/h1-5,7,11H,6H2,(H2,15,19)
InChIKeyOWOPAZXBLXARGK-UHFFFAOYSA-N
XLogP3.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
CID 3760
2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]isoindole-1,3-dione
CID 10949425
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700

Frequently Asked Questions

What is the IUPAC name of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate?
The IUPAC name of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate (CID 140542063) is O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate.
What is the SMILES notation for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate?
The canonical SMILES for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate is NC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate?
The InChIKey is OWOPAZXBLXARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c13-8-1-2-9(10(14)5-8)11(18-12(15)19)6-17-4-3-16-7-17/h1-5,7,11H,6H2,(H2,15,19).
What are the key properties of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate?
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate has a molecular weight of 316.21 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate is sourced from PubChem (CID 140542063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).