3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide

C12H17BrN4S — CID 83015687

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
SMILESCN1CCN(Nc2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C12H17BrN4S/c1-16-4-6-17(7-5-16)15-11-3-2-9(12(14)18)8-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,18)
InChIKeyNQTLHWRCSTZPRY-UHFFFAOYSA-N
MW329.27 g/mol
LogP1.66
Rot. Bonds3

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

3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide (PubChem CID 83015687) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
PubChem CID83015687
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
SMILESCN1CCN(Nc2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C12H17BrN4S/c1-16-4-6-17(7-5-16)15-11-3-2-9(12(14)18)8-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,18)
InChIKeyNQTLHWRCSTZPRY-UHFFFAOYSA-N
XLogP1.66
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.66
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-(methylamino)benzenecarbothioamide
CID 82804993
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 114017130
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016372
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 82804612
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
CID 107790171
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(morpholin-4-ylamino)benzoic acid
CID 83023916
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide (CID 83015687) is 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide is CN1CCN(Nc2ccc(C(N)=S)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
The InChIKey is NQTLHWRCSTZPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-16-4-6-17(7-5-16)15-11-3-2-9(12(14)18)8-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,18).
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide?
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide has a molecular weight of 329.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 83015687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).