(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione

C13H17BrN2OS — CID 804731

IUPAC(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-15-5-7-16(8-6-15)13(18)10-3-4-12(17-2)11(14)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyZTDROPBNMRZUIS-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.38
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione

(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 804731) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID804731
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCOc1ccc(C(=S)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-15-5-7-16(8-6-15)13(18)10-3-4-12(17-2)11(14)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyZTDROPBNMRZUIS-UHFFFAOYSA-N
XLogP2.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.38
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 (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione (CID 804731) is (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione is COc1ccc(C(=S)N2CCN(C)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is ZTDROPBNMRZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-15-5-7-16(8-6-15)13(18)10-3-4-12(17-2)11(14)9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione?
(3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 329.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 804731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).