N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide

C13H15BrN2OS — CID 934950

IUPACN-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-10-7-3-4-8-11(10)15-13(18)16-12(17)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18)
InChIKeyZHHIWWVIBAGAGK-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.45
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide

N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 934950) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID934950
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-10-7-3-4-8-11(10)15-13(18)16-12(17)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18)
InChIKeyZHHIWWVIBAGAGK-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide (CID 934950) is N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1ccccc1Br)C1CCCC1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is ZHHIWWVIBAGAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-10-7-3-4-8-11(10)15-13(18)16-12(17)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,16,17,18).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 327.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 934950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).