[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione

C22H29N3S — CID 1032970

IUPAC[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H29N3S/c1-4-23(5-2)20-12-10-19(11-13-20)22(26)25-16-14-24(15-17-25)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyBXEPXTZRWROFAH-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.34
Rot. Bonds5

About [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione

[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione (PubChem CID 1032970) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
PubChem CID1032970
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
SMILESCCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H29N3S/c1-4-23(5-2)20-12-10-19(11-13-20)22(26)25-16-14-24(15-17-25)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyBXEPXTZRWROFAH-UHFFFAOYSA-N
XLogP4.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 800506
4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)piperazin-2-one
CID 70715907
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-[4-(diethylamino)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108530576
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113080691
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 1303892
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The IUPAC name of [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione (CID 1032970) is [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione is CCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1.
What is the InChIKey of [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
The InChIKey is BXEPXTZRWROFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-4-23(5-2)20-12-10-19(11-13-20)22(26)25-16-14-24(15-17-25)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3.
What are the key properties of [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione?
[4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione has a molecular weight of 367.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 1032970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).