2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide

C14H21N3S — CID 114086677

IUPAC2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCN(C)CC1C
InChIInChI=1S/C14H21N3S/c1-10-5-4-6-12(14(15)18)13(10)17-8-7-16(3)9-11(17)2/h4-6,11H,7-9H2,1-3H3,(H2,15,18)
InChIKeyVNWBOVFTDXGINV-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.77
Rot. Bonds2

About 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide

2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide (PubChem CID 114086677) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
PubChem CID114086677
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCN(C)CC1C
InChIInChI=1S/C14H21N3S/c1-10-5-4-6-12(14(15)18)13(10)17-8-7-16(3)9-11(17)2/h4-6,11H,7-9H2,1-3H3,(H2,15,18)
InChIKeyVNWBOVFTDXGINV-UHFFFAOYSA-N
XLogP1.77
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
CID 107108357
3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
CID 114086681
3-amino-2-(2,4-dimethyl-1,4-diazepan-1-yl)benzamide
CID 114087272
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 107108390
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
CID 114086675
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
CID 107108256
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
CID 107108425
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107108447
2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 107108386
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 107107732

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide (CID 114086677) is 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCN(C)CC1C.
What is the InChIKey of 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide?
The InChIKey is VNWBOVFTDXGINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-5-4-6-12(14(15)18)13(10)17-8-7-16(3)9-11(17)2/h4-6,11H,7-9H2,1-3H3,(H2,15,18).
What are the key properties of 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide?
2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114086677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).