2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide

C14H20BrN3S — CID 114882760

IUPAC2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2cccc(Br)c2C(N)=S)CC(C)N1C
InChIInChI=1S/C14H20BrN3S/c1-9-7-18(8-10(2)17(9)3)12-6-4-5-11(15)13(12)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19)
InChIKeyCZZQRJLCZKPRPD-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.61
Rot. Bonds2

About 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide

2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 114882760) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
PubChem CID114882760
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2cccc(Br)c2C(N)=S)CC(C)N1C
InChIInChI=1S/C14H20BrN3S/c1-9-7-18(8-10(2)17(9)3)12-6-4-5-11(15)13(12)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19)
InChIKeyCZZQRJLCZKPRPD-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)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

1-(3-Bromo-4-methylphenyl)piperidine
CID 46739304
4-(3-bromo-2-methylphenyl)piperazine HCl salt
CID 122512167
1-(3-Bromo-2-fluoro-4-methylphenyl)piperidin-4-amine
CID 170088318
(3S)-1-[3-bromo-2-(difluoromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 172280425
N-[2-(aminomethyl)-3-bromophenyl]-2-fluorobenzenecarbothioamide
CID 174648014
3-[N-[(2-bromo-4-fluorophenyl)methyl]anilino]propanethioamide
CID 29042315
N-(5-bromo-2-methylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43787903
5-Fluoro-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55231909
2-[(2-Bromophenyl)methylamino]-5-fluorobenzenecarbothioamide
CID 55233298
2-(3-Ethyl-4-methylpiperazin-1-yl)-5-fluorobenzenecarbothioamide
CID 55233303
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-4-fluoro-N-methylaniline
CID 61416296
4-[(2-Bromophenyl)methyl-methylamino]-3-fluorobenzenecarbothioamide
CID 61420480

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide (CID 114882760) is 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide is CC1CN(c2cccc(Br)c2C(N)=S)CC(C)N1C.
What is the InChIKey of 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is CZZQRJLCZKPRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-9-7-18(8-10(2)17(9)3)12-6-4-5-11(15)13(12)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19).
What are the key properties of 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).