(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione

C17H20N2S2 — CID 2455027

IUPAC(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
SMILESCc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2S2/c1-14-7-8-16(21-14)17(20)19-11-9-18(10-12-19)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyWFMAPXFLJDUTCB-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.55
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione

(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione (PubChem CID 2455027) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
PubChem CID2455027
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
SMILESCc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2S2/c1-14-7-8-16(21-14)17(20)19-11-9-18(10-12-19)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyWFMAPXFLJDUTCB-UHFFFAOYSA-N
XLogP3.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.55
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-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione (CID 2455027) is (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione is Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione?
The InChIKey is WFMAPXFLJDUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-14-7-8-16(21-14)17(20)19-11-9-18(10-12-19)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione?
(4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione has a molecular weight of 316.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione is sourced from PubChem (CID 2455027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).