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

C6H12N3S2- — CID 91929834

IUPACN-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1
InChIInChI=1S/C6H13N3S2/c1-8-2-4-9(5-3-8)7-6(10)11/h2-5H2,1H3,(H2,7,10,11)/p-1
InChIKeyBFGJSMAQQPSMEH-UHFFFAOYSA-M
MW190.32 g/mol
LogP-0.43
Rot. Bonds1

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

N-(4-methylpiperazin-1-yl)carbamodithioate (PubChem CID 91929834) has the molecular formula C6H12N3S2- and a molecular weight of 190.32 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)carbamodithioate.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)carbamodithioate
PubChem CID91929834
Molecular FormulaC6H12N3S2-
Molecular Weight190.32 g/mol
Exact Mass190.05
IUPAC NameN-(4-methylpiperazin-1-yl)carbamodithioate
SMILESCN1CCN(NC(=S)[S-])CC1
InChIInChI=1S/C6H13N3S2/c1-8-2-4-9(5-3-8)7-6(10)11/h2-5H2,1H3,(H2,7,10,11)/p-1
InChIKeyBFGJSMAQQPSMEH-UHFFFAOYSA-M
XLogP-0.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)carbamodithioate?
The IUPAC name of N-(4-methylpiperazin-1-yl)carbamodithioate (CID 91929834) is N-(4-methylpiperazin-1-yl)carbamodithioate.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)carbamodithioate?
The canonical SMILES for N-(4-methylpiperazin-1-yl)carbamodithioate is CN1CCN(NC(=S)[S-])CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)carbamodithioate?
The InChIKey is BFGJSMAQQPSMEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N3S2/c1-8-2-4-9(5-3-8)7-6(10)11/h2-5H2,1H3,(H2,7,10,11)/p-1.
What are the key properties of N-(4-methylpiperazin-1-yl)carbamodithioate?
N-(4-methylpiperazin-1-yl)carbamodithioate has a molecular weight of 190.32 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)carbamodithioate is sourced from PubChem (CID 91929834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).