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

C14H21N3S — CID 114481685

IUPAC3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCN(C)CC1
InChIInChI=1S/C14H21N3S/c1-11-9-12(14(15)18)3-4-13(11)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,18)
InChIKeyLBHBOHPCKCTIAJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.38
Rot. Bonds3

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

3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 114481685) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID114481685
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCN(C)CC1
InChIInChI=1S/C14H21N3S/c1-11-9-12(14(15)18)3-4-13(11)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,18)
InChIKeyLBHBOHPCKCTIAJ-UHFFFAOYSA-N
XLogP1.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.38
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

4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
1-methyl-4-[(2-methyl-4-propan-2-ylphenyl)methyl]piperazine
CID 153025858
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 114482094
1-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine
CID 123373563
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 114481685) is 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is LBHBOHPCKCTIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-9-12(14(15)18)3-4-13(11)10-17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,18).
What are the key properties of 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide?
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 114481685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).