N-(4-methylpiperazin-1-yl)carbamothioyl chloride

C6H12ClN3S — CID 23069893

IUPACN-(4-methylpiperazin-1-yl)carbamothioyl chloride
SMILESCN1CCN(NC(=S)Cl)CC1
InChIInChI=1S/C6H12ClN3S/c1-9-2-4-10(5-3-9)8-6(7)11/h2-5H2,1H3,(H,8,11)
InChIKeyGJEQWOBGDDTIPX-UHFFFAOYSA-N
MW193.70 g/mol
LogP0.26
Rot. Bonds1

About N-(4-methylpiperazin-1-yl)carbamothioyl chloride

N-(4-methylpiperazin-1-yl)carbamothioyl chloride (PubChem CID 23069893) has the molecular formula C6H12ClN3S and a molecular weight of 193.70 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)carbamothioyl chloride.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)carbamothioyl chloride
PubChem CID23069893
Molecular FormulaC6H12ClN3S
Molecular Weight193.70 g/mol
Exact Mass193.04
IUPAC NameN-(4-methylpiperazin-1-yl)carbamothioyl chloride
SMILESCN1CCN(NC(=S)Cl)CC1
InChIInChI=1S/C6H12ClN3S/c1-9-2-4-10(5-3-9)8-6(7)11/h2-5H2,1H3,(H,8,11)
InChIKeyGJEQWOBGDDTIPX-UHFFFAOYSA-N
XLogP0.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.70
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)carbamothioyl chloride?
The IUPAC name of N-(4-methylpiperazin-1-yl)carbamothioyl chloride (CID 23069893) is N-(4-methylpiperazin-1-yl)carbamothioyl chloride.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)carbamothioyl chloride?
The canonical SMILES for N-(4-methylpiperazin-1-yl)carbamothioyl chloride is CN1CCN(NC(=S)Cl)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)carbamothioyl chloride?
The InChIKey is GJEQWOBGDDTIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3S/c1-9-2-4-10(5-3-9)8-6(7)11/h2-5H2,1H3,(H,8,11).
What are the key properties of N-(4-methylpiperazin-1-yl)carbamothioyl chloride?
N-(4-methylpiperazin-1-yl)carbamothioyl chloride has a molecular weight of 193.70 g/mol, XLogP of 0.26, 1 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)carbamothioyl chloride is sourced from PubChem (CID 23069893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).