N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H17N3O3S — CID 2830768

IUPACN-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)n2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H17N3O3S/c1-24-16-9-7-13(11-17(16)25-2)8-10-18(23)21-19(26)22-12-20-14-5-3-4-6-15(14)22/h3-12H,1-2H3,(H,21,23,26)
InChIKeyDKRHIWAFPDAGJD-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.02
Rot. Bonds4

About N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2830768) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2830768
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)n2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H17N3O3S/c1-24-16-9-7-13(11-17(16)25-2)8-10-18(23)21-19(26)22-12-20-14-5-3-4-6-15(14)22/h3-12H,1-2H3,(H,21,23,26)
InChIKeyDKRHIWAFPDAGJD-UHFFFAOYSA-N
XLogP3.02
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide 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

(E)-N-(benzimidazol-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 34332718
(E)-N-(benzimidazol-1-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 34333135
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 93045933
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
CID 920808
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2830768) is N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)n2cnc3ccccc32)cc1OC.
What is the InChIKey of N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DKRHIWAFPDAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-24-16-9-7-13(11-17(16)25-2)8-10-18(23)21-19(26)22-12-20-14-5-3-4-6-15(14)22/h3-12H,1-2H3,(H,21,23,26).
What are the key properties of N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 367.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2830768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).