N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide

C13H15BrN2OS — CID 114002608

IUPACN-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-9-5-6-10(12(15)18)11(7-9)16-13(17)8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,18)(H,16,17)
InChIKeyZILQIUQCJRGDID-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.21
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide

N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide (PubChem CID 114002608) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
PubChem CID114002608
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
SMILESNC(=S)c1ccc(Br)cc1NC(=O)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-9-5-6-10(12(15)18)11(7-9)16-13(17)8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,18)(H,16,17)
InChIKeyZILQIUQCJRGDID-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.21
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

N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide (CID 114002608) is N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide is NC(=S)c1ccc(Br)cc1NC(=O)C1CCCC1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide?
The InChIKey is ZILQIUQCJRGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-9-5-6-10(12(15)18)11(7-9)16-13(17)8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,18)(H,16,17).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide?
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide has a molecular weight of 327.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide is sourced from PubChem (CID 114002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).