2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide

C16H26N4S — CID 62885250

IUPAC2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
SMILESCN(C)CCN1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H26N4S/c1-18(2)7-8-19-9-11-20(12-10-19)13-14-5-3-4-6-15(14)16(17)21/h3-6H,7-13H2,1-2H3,(H2,17,21)
InChIKeyXIDCQGGNBYCIDW-UHFFFAOYSA-N
MW306.48 g/mol
LogP1.00
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide

2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide (PubChem CID 62885250) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
PubChem CID62885250
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
SMILESCN(C)CCN1CCN(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H26N4S/c1-18(2)7-8-19-9-11-20(12-10-19)13-14-5-3-4-6-15(14)16(17)21/h3-6H,7-13H2,1-2H3,(H2,17,21)
InChIKeyXIDCQGGNBYCIDW-UHFFFAOYSA-N
XLogP1.00
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 62368620
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
CID 63883270

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide (CID 62885250) is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide is CN(C)CCN1CCN(Cc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is XIDCQGGNBYCIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-18(2)7-8-19-9-11-20(12-10-19)13-14-5-3-4-6-15(14)16(17)21/h3-6H,7-13H2,1-2H3,(H2,17,21).
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide?
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 306.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 62885250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).