N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide

C13H16BrN3OS — CID 83170534

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C13H16BrN3OS/c1-8-6-9(14)7-16-10(8)17-12(18)13(11(15)19)4-2-3-5-13/h6-7H,2-5H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyOPXUHXLLOFXQRN-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.94
Rot. Bonds3

About N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide

N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide (PubChem CID 83170534) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
PubChem CID83170534
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C13H16BrN3OS/c1-8-6-9(14)7-16-10(8)17-12(18)13(11(15)19)4-2-3-5-13/h6-7H,2-5H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyOPXUHXLLOFXQRN-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.94
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 N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide (CID 83170534) is N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide is Cc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCC1.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide?
The InChIKey is OPXUHXLLOFXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-6-9(14)7-16-10(8)17-12(18)13(11(15)19)4-2-3-5-13/h6-7H,2-5H2,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide?
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide has a molecular weight of 342.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide is sourced from PubChem (CID 83170534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).