2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide

C13H14Br2N2OS — CID 107938989

IUPAC2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
SMILESNC(=S)C1CCCC1NC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H14Br2N2OS/c14-7-4-5-8(10(15)6-7)13(18)17-11-3-1-2-9(11)12(16)19/h4-6,9,11H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyCHZQKPBJHYXBNG-UHFFFAOYSA-N
MW406.14 g/mol
LogP3.40
Rot. Bonds3

About 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide

2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide (PubChem CID 107938989) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide.

Molecular Properties

Compound Name2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
PubChem CID107938989
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
SMILESNC(=S)C1CCCC1NC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H14Br2N2OS/c14-7-4-5-8(10(15)6-7)13(18)17-11-3-1-2-9(11)12(16)19/h4-6,9,11H,1-3H2,(H2,16,19)(H,17,18)
InChIKeyCHZQKPBJHYXBNG-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107938073
5-bromo-N-(2-carbamothioylcyclopentyl)-2-hydroxybenzamide
CID 107729610
N-[2-(aminomethyl)cyclohexyl]-2,4-dibromobenzamide
CID 107940016
3-bromo-N-(2-carbamothioylcyclopentyl)-2-fluorobenzamide
CID 107951219
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
2-(4-bromophenyl)-N-(2-carbamothioylcyclopentyl)acetamide
CID 62955197
2,4-dibromo-N-(2-chlorocycloheptyl)benzamide
CID 107941355
N-(2-carbamothioylcyclopentyl)-2,5-dimethylbenzamide
CID 62955535
2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
CID 107992475
2-bromo-N-(2-carbamothioylcyclopentyl)-6-fluorobenzamide
CID 114559262
2,4-dibromo-N-(3-hydroxycyclobutyl)benzamide
CID 107939661
N-(2-carbamothioylcyclopentyl)-3-hydroxy-2-methylbenzamide
CID 82829545

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide?
The IUPAC name of 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide (CID 107938989) is 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide.
What is the SMILES notation for 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide?
The canonical SMILES for 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide is NC(=S)C1CCCC1NC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide?
The InChIKey is CHZQKPBJHYXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c14-7-4-5-8(10(15)6-7)13(18)17-11-3-1-2-9(11)12(16)19/h4-6,9,11H,1-3H2,(H2,16,19)(H,17,18).
What are the key properties of 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide?
2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide has a molecular weight of 406.14 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide is sourced from PubChem (CID 107938989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).