N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C20H29N5O2S — CID 2208013

IUPACN-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3c(C)nn(C)c3C)CC2)cc1OC
InChIInChI=1S/C20H29N5O2S/c1-14-17(15(2)23(3)22-14)13-24-8-10-25(11-9-24)20(28)21-16-6-7-18(26-4)19(12-16)27-5/h6-7,12H,8-11,13H2,1-5H3,(H,21,28)
InChIKeySDWSNQKBDXTHKN-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.57
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 2208013) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID2208013
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3c(C)nn(C)c3C)CC2)cc1OC
InChIInChI=1S/C20H29N5O2S/c1-14-17(15(2)23(3)22-14)13-24-8-10-25(11-9-24)20(28)21-16-6-7-18(26-4)19(12-16)27-5/h6-7,12H,8-11,13H2,1-5H3,(H,21,28)
InChIKeySDWSNQKBDXTHKN-UHFFFAOYSA-N
XLogP2.57
TPSA54.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 2208013) is N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3c(C)nn(C)c3C)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is SDWSNQKBDXTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-14-17(15(2)23(3)22-14)13-24-8-10-25(11-9-24)20(28)21-16-6-7-18(26-4)19(12-16)27-5/h6-7,12H,8-11,13H2,1-5H3,(H,21,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 403.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2208013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).