2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide

C13H18BrN3S — CID 114881973

IUPAC2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C13H18BrN3S/c1-17-7-5-9(6-8-17)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,9,16H,5-8H2,1H3,(H2,15,18)
InChIKeyCQLXOHWBTWYWGZ-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.59
Rot. Bonds3

About 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide

2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide (PubChem CID 114881973) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
PubChem CID114881973
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCN1CCC(Nc2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C13H18BrN3S/c1-17-7-5-9(6-8-17)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,9,16H,5-8H2,1H3,(H2,15,18)
InChIKeyCQLXOHWBTWYWGZ-UHFFFAOYSA-N
XLogP2.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.59
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-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
CID 114118082
2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
CID 114882664
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
2-fluoro-6-[(4-propylcyclohexyl)amino]benzenecarbothioamide
CID 79513531
[2-methoxy-6-[(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 142998394
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
2-(azepan-4-ylamino)-6-bromobenzamide
CID 107173668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide (CID 114881973) is 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide is CN1CCC(Nc2cccc(Br)c2C(N)=S)CC1.
What is the InChIKey of 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is CQLXOHWBTWYWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-17-7-5-9(6-8-17)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,9,16H,5-8H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide has a molecular weight of 328.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).