N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H11BrN2OS2 — CID 42012010

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H11BrN2OS2/c1-15(7-8-4-5-10(13)18-8)12(16)9-3-2-6-14-11(9)17/h2-6H,7H2,1H3,(H,14,17)
InChIKeyPKETVZSGOLETIP-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.84
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 42012010) has the molecular formula C12H11BrN2OS2 and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID42012010
Molecular FormulaC12H11BrN2OS2
Molecular Weight343.27 g/mol
Exact Mass341.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H11BrN2OS2/c1-15(7-8-4-5-10(13)18-8)12(16)9-3-2-6-14-11(9)17/h2-6H,7H2,1H3,(H,14,17)
InChIKeyPKETVZSGOLETIP-UHFFFAOYSA-N
XLogP3.84
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 42012010) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CN(Cc1ccc(Br)s1)C(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is PKETVZSGOLETIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS2/c1-15(7-8-4-5-10(13)18-8)12(16)9-3-2-6-14-11(9)17/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 343.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 42012010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).