2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide

C16H25N3OS — CID 65343846

IUPAC2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCN(C)C(C)(C)C2)cc1C(N)=S
InChIInChI=1S/C16H25N3OS/c1-16(2)11-19(8-7-18(16)3)10-12-5-6-14(20-4)13(9-12)15(17)21/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,21)
InChIKeySCKTXSGGWZKBRW-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.86
Rot. Bonds4

About 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide

2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 65343846) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID65343846
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCN(C)C(C)(C)C2)cc1C(N)=S
InChIInChI=1S/C16H25N3OS/c1-16(2)11-19(8-7-18(16)3)10-12-5-6-14(20-4)13(9-12)15(17)21/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,21)
InChIKeySCKTXSGGWZKBRW-UHFFFAOYSA-N
XLogP1.86
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 106790863
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690
[4-methoxy-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63610193
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 72920608
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63604707
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 65343846) is 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide is COc1ccc(CN2CCN(C)C(C)(C)C2)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is SCKTXSGGWZKBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-16(2)11-19(8-7-18(16)3)10-12-5-6-14(20-4)13(9-12)15(17)21/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,21).
What are the key properties of 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide?
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 65343846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).