(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione

C13H18N2S2 — CID 1301808

IUPAC(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C13H18N2S2/c1-14-7-9-15(10-8-14)13(16)11-3-5-12(17-2)6-4-11/h3-6H,7-10H2,1-2H3
InChIKeyRCMQMHOLHDLNKV-UHFFFAOYSA-N
MW266.44 g/mol
LogP2.33
Rot. Bonds2

About (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione

(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (PubChem CID 1301808) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
PubChem CID1301808
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C13H18N2S2/c1-14-7-9-15(10-8-14)13(16)11-3-5-12(17-2)6-4-11/h3-6H,7-10H2,1-2H3
InChIKeyRCMQMHOLHDLNKV-UHFFFAOYSA-N
XLogP2.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The IUPAC name of (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione (CID 1301808) is (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The canonical SMILES for (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione is CSc1ccc(C(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
The InChIKey is RCMQMHOLHDLNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-14-7-9-15(10-8-14)13(16)11-3-5-12(17-2)6-4-11/h3-6H,7-10H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione?
(4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione has a molecular weight of 266.44 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(4-methylsulfanylphenyl)methanethione is sourced from PubChem (CID 1301808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).