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

C15H20BrN3OS — CID 83166255

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H20BrN3OS/c1-10-8-11(16)9-18-12(10)19-14(20)15(13(17)21)6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyYBZBKHMERCDJMK-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.72
Rot. Bonds3

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

N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide (PubChem CID 83166255) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
PubChem CID83166255
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H20BrN3OS/c1-10-8-11(16)9-18-12(10)19-14(20)15(13(17)21)6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyYBZBKHMERCDJMK-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.72
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-carbamothioylcycloheptane-1-carboxamide?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide (CID 83166255) is N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide is Cc1cc(Br)cnc1NC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
The InChIKey is YBZBKHMERCDJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-10-8-11(16)9-18-12(10)19-14(20)15(13(17)21)6-4-2-3-5-7-15/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,19,20).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide?
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 3.72, 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-carbamothioylcycloheptane-1-carboxamide is sourced from PubChem (CID 83166255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).