N-butyl-4-methylpiperazine-1-carbothioamide

C10H21N3S — CID 3192030

IUPACN-butyl-4-methylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H21N3S/c1-3-4-5-11-10(14)13-8-6-12(2)7-9-13/h3-9H2,1-2H3,(H,11,14)
InChIKeyPLNKMMDCIFNINR-UHFFFAOYSA-N
MW215.37 g/mol
LogP0.91
Rot. Bonds3

About N-butyl-4-methylpiperazine-1-carbothioamide

N-butyl-4-methylpiperazine-1-carbothioamide (PubChem CID 3192030) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is N-butyl-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-methylpiperazine-1-carbothioamide
PubChem CID3192030
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC NameN-butyl-4-methylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(C)CC1
InChIInChI=1S/C10H21N3S/c1-3-4-5-11-10(14)13-8-6-12(2)7-9-13/h3-9H2,1-2H3,(H,11,14)
InChIKeyPLNKMMDCIFNINR-UHFFFAOYSA-N
XLogP0.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-4-methylpiperazine-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-butyl-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-methylpiperazine-1-carbothioamide (CID 3192030) is N-butyl-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-methylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(C)CC1.
What is the InChIKey of N-butyl-4-methylpiperazine-1-carbothioamide?
The InChIKey is PLNKMMDCIFNINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-3-4-5-11-10(14)13-8-6-12(2)7-9-13/h3-9H2,1-2H3,(H,11,14).
What are the key properties of N-butyl-4-methylpiperazine-1-carbothioamide?
N-butyl-4-methylpiperazine-1-carbothioamide has a molecular weight of 215.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 3192030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).