4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide

C18H27N3O2S — CID 9098031

IUPAC4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C18H27N3O2S/c1-5-6-19-18(24)21-9-7-20(8-10-21)13-15-12-17(23-4)16(22-3)11-14(15)2/h5,11-12H,1,6-10,13H2,2-4H3,(H,19,24)
InChIKeyCWHVOYWHTFQHFY-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.19
Rot. Bonds6

About 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide

4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 9098031) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID9098031
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C18H27N3O2S/c1-5-6-19-18(24)21-9-7-20(8-10-21)13-15-12-17(23-4)16(22-3)11-14(15)2/h5,11-12H,1,6-10,13H2,2-4H3,(H,19,24)
InChIKeyCWHVOYWHTFQHFY-UHFFFAOYSA-N
XLogP2.19
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide 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

N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 9098035
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2969305
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 24580217
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111367541
[2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 17471435

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 9098031) is 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1.
What is the InChIKey of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is CWHVOYWHTFQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-5-6-19-18(24)21-9-7-20(8-10-21)13-15-12-17(23-4)16(22-3)11-14(15)2/h5,11-12H,1,6-10,13H2,2-4H3,(H,19,24).
What are the key properties of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 349.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 9098031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).