N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide

C12H17BrN4OS — CID 19617444

IUPACN-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C12H17BrN4OS/c1-16-10(9(13)8-14-16)11(18)15-12(19)17-6-4-2-3-5-7-17/h8H,2-7H2,1H3,(H,15,18,19)
InChIKeySVTREKJDDVKTSD-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.07
Rot. Bonds1

About N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide

N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide (PubChem CID 19617444) has the molecular formula C12H17BrN4OS and a molecular weight of 345.27 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide
PubChem CID19617444
Molecular FormulaC12H17BrN4OS
Molecular Weight345.27 g/mol
Exact Mass344.03
IUPAC NameN-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C12H17BrN4OS/c1-16-10(9(13)8-14-16)11(18)15-12(19)17-6-4-2-3-5-7-17/h8H,2-7H2,1H3,(H,15,18,19)
InChIKeySVTREKJDDVKTSD-UHFFFAOYSA-N
XLogP2.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide (CID 19617444) is N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The InChIKey is SVTREKJDDVKTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4OS/c1-16-10(9(13)8-14-16)11(18)15-12(19)17-6-4-2-3-5-7-17/h8H,2-7H2,1H3,(H,15,18,19).
What are the key properties of N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide?
N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide has a molecular weight of 345.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-bromo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).