3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide

C16H26N4S — CID 82888620

IUPAC3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H26N4S/c1-18-6-9-20(10-7-18)11-8-19(2)13-14-4-3-5-15(12-14)16(17)21/h3-5,12H,6-11,13H2,1-2H3,(H2,17,21)
InChIKeyRVVOHINRIOZGDK-UHFFFAOYSA-N
MW306.48 g/mol
LogP1.00
Rot. Bonds6

About 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide

3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide (PubChem CID 82888620) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
PubChem CID82888620
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCN(CCN(C)Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H26N4S/c1-18-6-9-20(10-7-18)11-8-19(2)13-14-4-3-5-15(12-14)16(17)21/h3-5,12H,6-11,13H2,1-2H3,(H2,17,21)
InChIKeyRVVOHINRIOZGDK-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

3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
CID 62967905
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide (CID 82888620) is 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide is CN1CCN(CCN(C)Cc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide?
The InChIKey is RVVOHINRIOZGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-18-6-9-20(10-7-18)11-8-19(2)13-14-4-3-5-15(12-14)16(17)21/h3-5,12H,6-11,13H2,1-2H3,(H2,17,21).
What are the key properties of 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide?
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]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 3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 82888620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).