N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide

C14H21N3O2S — CID 800590

IUPACN-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C)CC2)cc(OC)c1
InChIInChI=1S/C14H21N3O2S/c1-16-4-6-17(7-5-16)14(20)15-11-8-12(18-2)10-13(9-11)19-3/h8-10H,4-7H2,1-3H3,(H,15,20)
InChIKeySDMJDPSMIDOOBN-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.65
Rot. Bonds3

About N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 800590) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID800590
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C)CC2)cc(OC)c1
InChIInChI=1S/C14H21N3O2S/c1-16-4-6-17(7-5-16)14(20)15-11-8-12(18-2)10-13(9-11)19-3/h8-10H,4-7H2,1-3H3,(H,15,20)
InChIKeySDMJDPSMIDOOBN-UHFFFAOYSA-N
XLogP1.65
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide (CID 800590) is N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(C)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is SDMJDPSMIDOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-4-6-17(7-5-16)14(20)15-11-8-12(18-2)10-13(9-11)19-3/h8-10H,4-7H2,1-3H3,(H,15,20).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 295.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 800590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).