2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide

C14H20BrN3S — CID 107278148

IUPAC2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCC1CN(C)CCC1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H20BrN3S/c1-9-8-18(2)6-5-13(9)17-10-3-4-11(14(16)19)12(15)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyLEEYDGBSOBPWGW-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.84
Rot. Bonds3

About 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide

2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide (PubChem CID 107278148) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide
PubChem CID107278148
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCC1CN(C)CCC1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H20BrN3S/c1-9-8-18(2)6-5-13(9)17-10-3-4-11(14(16)19)12(15)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyLEEYDGBSOBPWGW-UHFFFAOYSA-N
XLogP2.84
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
3-N-(1,3-dimethylpiperidin-4-yl)-5-methylbenzene-1,3-diamine
CID 114502993
2-bromo-N-(1,3-dimethylpiperidin-4-yl)-4-methylbenzamide
CID 115765983
(3R,4S)-1,3-dimethyl-N-phenylpiperidin-4-amine
CID 15541148
N-(1,3-dimethylpiperidin-4-yl)-2-hydrazinylpyridin-4-amine
CID 114506746
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
CID 107854618
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328
4-[(2,3-dimethylcyclopentyl)amino]-2-methylbenzenecarbothioamide
CID 81277919
4-[(1,2-dimethylpiperidin-4-yl)amino]-2-fluorobenzenecarbothioamide
CID 115368512
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide (CID 107278148) is 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide is CC1CN(C)CCC1Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is LEEYDGBSOBPWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-9-8-18(2)6-5-13(9)17-10-3-4-11(14(16)19)12(15)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide?
2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107278148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).