N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide

C19H18Cl3N3OS — CID 5201964

IUPACN-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3N3OS/c1-2-16(26)24-17(19(20,21)22)25-15-11-7-6-10-14(15)23-18(25)27-12-13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,24,26)
InChIKeyDOVRFYQRWBBYEV-UHFFFAOYSA-N
MW442.80 g/mol
LogP5.72
Rot. Bonds6

About N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide

N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide (PubChem CID 5201964) has the molecular formula C19H18Cl3N3OS and a molecular weight of 442.80 g/mol. Its IUPAC name is N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide.

Molecular Properties

Compound NameN-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide
PubChem CID5201964
Molecular FormulaC19H18Cl3N3OS
Molecular Weight442.80 g/mol
Exact Mass441.02
IUPAC NameN-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3N3OS/c1-2-16(26)24-17(19(20,21)22)25-15-11-7-6-10-14(15)23-18(25)27-12-13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,24,26)
InChIKeyDOVRFYQRWBBYEV-UHFFFAOYSA-N
XLogP5.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide?
The IUPAC name of N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide (CID 5201964) is N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide.
What is the SMILES notation for N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide?
The canonical SMILES for N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide is CCC(=O)NC(n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide?
The InChIKey is DOVRFYQRWBBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3OS/c1-2-16(26)24-17(19(20,21)22)25-15-11-7-6-10-14(15)23-18(25)27-12-13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H,24,26).
What are the key properties of N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide?
N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide has a molecular weight of 442.80 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-benzylsulfanylbenzimidazol-1-yl)-2,2,2-trichloroethyl]propanamide is sourced from PubChem (CID 5201964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).