[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione

C14H21N3S — CID 971726

IUPAC[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C14H21N3S/c1-15(2)13-6-4-12(5-7-13)14(18)17-10-8-16(3)9-11-17/h4-7H,8-11H2,1-3H3
InChIKeyDMBBYVLXSFJJQC-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.68
Rot. Bonds2

About [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione

[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione (PubChem CID 971726) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione
PubChem CID971726
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C14H21N3S/c1-15(2)13-6-4-12(5-7-13)14(18)17-10-8-16(3)9-11-17/h4-7H,8-11H2,1-3H3
InChIKeyDMBBYVLXSFJJQC-UHFFFAOYSA-N
XLogP1.68
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.68
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-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione (CID 971726) is [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione is CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is DMBBYVLXSFJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-15(2)13-6-4-12(5-7-13)14(18)17-10-8-16(3)9-11-17/h4-7H,8-11H2,1-3H3.
What are the key properties of [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione?
[4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 263.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 971726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).