[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

C22H28N4S2 — CID 2140180

IUPAC[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H28N4S2/c1-23(2)19-9-5-17(6-10-19)21(27)25-13-15-26(16-14-25)22(28)18-7-11-20(12-8-18)24(3)4/h5-12H,13-16H2,1-4H3
InChIKeyMEGXNMQUUBEXSI-UHFFFAOYSA-N
MW412.63 g/mol
LogP3.49
Rot. Bonds4

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

[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (PubChem CID 2140180) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.

Molecular Properties

Compound Name[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
PubChem CID2140180
Molecular FormulaC22H28N4S2
Molecular Weight412.63 g/mol
Exact Mass412.18
IUPAC Name[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H28N4S2/c1-23(2)19-9-5-17(6-10-19)21(27)25-13-15-26(16-14-25)22(28)18-7-11-20(12-8-18)24(3)4/h5-12H,13-16H2,1-4H3
InChIKeyMEGXNMQUUBEXSI-UHFFFAOYSA-N
XLogP3.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The IUPAC name of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (CID 2140180) is [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.
What is the SMILES notation for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The canonical SMILES for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is CN(C)c1ccc(C(=S)N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The InChIKey is MEGXNMQUUBEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S2/c1-23(2)19-9-5-17(6-10-19)21(27)25-13-15-26(16-14-25)22(28)18-7-11-20(12-8-18)24(3)4/h5-12H,13-16H2,1-4H3.
What are the key properties of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione has a molecular weight of 412.63 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is sourced from PubChem (CID 2140180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).