N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide

C15H14BrN3OS — CID 63748669

IUPACN-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(N)=S)cn1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3OS/c1-9(10-3-2-4-12(16)7-10)19-15(20)13-6-5-11(8-18-13)14(17)21/h2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyMNIRCCQTGWHBHH-UHFFFAOYSA-N
MW364.27 g/mol
LogP2.97
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide

N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide (PubChem CID 63748669) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide
PubChem CID63748669
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(N)=S)cn1)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3OS/c1-9(10-3-2-4-12(16)7-10)19-15(20)13-6-5-11(8-18-13)14(17)21/h2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyMNIRCCQTGWHBHH-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104640557
N-[1-(3-bromophenyl)ethyl]-5-chloro-6-hydrazinylpyridine-3-carboxamide
CID 62237377
5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 106281493
N-[1-(3-bromophenyl)ethyl]pyrimidine-5-carboxamide
CID 113434406
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
CID 106345629
5-(3-bromoanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109188944
5-carbamothioyl-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2-carboxamide
CID 63748667
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346
5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
N-[1-(3-bromophenyl)ethyl]-4-(methylamino)pyridine-2-carboxamide
CID 62179810
4-[1-(3-bromophenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 115730206

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide (CID 63748669) is N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide is CC(NC(=O)c1ccc(C(N)=S)cn1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is MNIRCCQTGWHBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-9(10-3-2-4-12(16)7-10)19-15(20)13-6-5-11(8-18-13)14(17)21/h2-9H,1H3,(H2,17,21)(H,19,20).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide?
N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 364.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 63748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).