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

C13H20N4S — CID 114017130

IUPAC5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
SMILESCc1ccc(NN2CCN(C)CC2)c(C(N)=S)c1
InChIInChI=1S/C13H20N4S/c1-10-3-4-12(11(9-10)13(14)18)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3,(H2,14,18)
InChIKeyOECCKVJATFGDPO-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.20
Rot. Bonds3

About 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide

5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide (PubChem CID 114017130) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
PubChem CID114017130
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
SMILESCc1ccc(NN2CCN(C)CC2)c(C(N)=S)c1
InChIInChI=1S/C13H20N4S/c1-10-3-4-12(11(9-10)13(14)18)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3,(H2,14,18)
InChIKeyOECCKVJATFGDPO-UHFFFAOYSA-N
XLogP1.20
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 107927739
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 107928832
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
2,5-dimethyl-N-(4-methylpiperazin-1-yl)benzamide
CID 9204739

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide (CID 114017130) is 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide is Cc1ccc(NN2CCN(C)CC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The InChIKey is OECCKVJATFGDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-10-3-4-12(11(9-10)13(14)18)15-17-7-5-16(2)6-8-17/h3-4,9,15H,5-8H2,1-2H3,(H2,14,18).
What are the key properties of 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide has a molecular weight of 264.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114017130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).