N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide

C16H20N4O3S — CID 23733180

IUPACN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2ccn(C)n2)cc1OC
InChIInChI=1S/C16H20N4O3S/c1-20-9-7-12(19-20)15(21)18-16(24)17-8-6-11-4-5-13(22-2)14(10-11)23-3/h4-5,7,9-10H,6,8H2,1-3H3,(H2,17,18,21,24)
InChIKeyUKZBOKGGIIPHPF-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.28
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide (PubChem CID 23733180) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
PubChem CID23733180
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2ccn(C)n2)cc1OC
InChIInChI=1S/C16H20N4O3S/c1-20-9-7-12(19-20)15(21)18-16(24)17-8-6-11-4-5-13(22-2)14(10-11)23-3/h4-5,7,9-10H,6,8H2,1-3H3,(H2,17,18,21,24)
InChIKeyUKZBOKGGIIPHPF-UHFFFAOYSA-N
XLogP1.28
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide 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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2210583
N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416871
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095683
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267592
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277379
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269254

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide (CID 23733180) is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide is COc1ccc(CCNC(=S)NC(=O)c2ccn(C)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is UKZBOKGGIIPHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-20-9-7-12(19-20)15(21)18-16(24)17-8-6-11-4-5-13(22-2)14(10-11)23-3/h4-5,7,9-10H,6,8H2,1-3H3,(H2,17,18,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 23733180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).