2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide

C13H17BrN2OS — CID 114118082

IUPAC2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
SMILESCOC1CCC(Nc2cccc(Br)c2C(N)=S)C1
InChIInChI=1S/C13H17BrN2OS/c1-17-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,16H,5-7H2,1H3,(H2,15,18)
InChIKeyUCLZDGFEOBRAOJ-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.06
Rot. Bonds4

About 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide

2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide (PubChem CID 114118082) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
PubChem CID114118082
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
SMILESCOC1CCC(Nc2cccc(Br)c2C(N)=S)C1
InChIInChI=1S/C13H17BrN2OS/c1-17-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,16H,5-7H2,1H3,(H2,15,18)
InChIKeyUCLZDGFEOBRAOJ-UHFFFAOYSA-N
XLogP3.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide (CID 114118082) is 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide is COC1CCC(Nc2cccc(Br)c2C(N)=S)C1.
What is the InChIKey of 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide?
The InChIKey is UCLZDGFEOBRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-17-9-6-5-8(7-9)16-11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,16H,5-7H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide?
2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114118082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).