N-(4-methylpiperazin-1-yl)methanethioamide

C6H13N3S — CID 174607110

IUPACN-(4-methylpiperazin-1-yl)methanethioamide
SMILESCN1CCN(NC=S)CC1
InChIInChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)7-6-10/h6H,2-5H2,1H3,(H,7,10)
InChIKeyJKGHHWRPVCIUJB-UHFFFAOYSA-N
MW159.26 g/mol
LogP-0.30
Rot. Bonds2

About N-(4-methylpiperazin-1-yl)methanethioamide

N-(4-methylpiperazin-1-yl)methanethioamide (PubChem CID 174607110) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)methanethioamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)methanethioamide
PubChem CID174607110
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC NameN-(4-methylpiperazin-1-yl)methanethioamide
SMILESCN1CCN(NC=S)CC1
InChIInChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)7-6-10/h6H,2-5H2,1H3,(H,7,10)
InChIKeyJKGHHWRPVCIUJB-UHFFFAOYSA-N
XLogP-0.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-methylpiperazin-1-yl)methanethioamide 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-(4-methylpiperazin-1-yl)methanethioamide?
The IUPAC name of N-(4-methylpiperazin-1-yl)methanethioamide (CID 174607110) is N-(4-methylpiperazin-1-yl)methanethioamide.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)methanethioamide?
The canonical SMILES for N-(4-methylpiperazin-1-yl)methanethioamide is CN1CCN(NC=S)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)methanethioamide?
The InChIKey is JKGHHWRPVCIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)7-6-10/h6H,2-5H2,1H3,(H,7,10).
What are the key properties of N-(4-methylpiperazin-1-yl)methanethioamide?
N-(4-methylpiperazin-1-yl)methanethioamide has a molecular weight of 159.26 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)methanethioamide is sourced from PubChem (CID 174607110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).