5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide

C12H16BrN3O2S — CID 61122940

IUPAC5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Br)o2)(C(N)=S)CC1
InChIInChI=1S/C12H16BrN3O2S/c1-16-6-4-12(5-7-16,11(14)19)15-10(17)8-2-3-9(13)18-8/h2-3H,4-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyOIEQWTTZVANMFH-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.52
Rot. Bonds3

About 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide

5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide (PubChem CID 61122940) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
PubChem CID61122940
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Br)o2)(C(N)=S)CC1
InChIInChI=1S/C12H16BrN3O2S/c1-16-6-4-12(5-7-16,11(14)19)15-10(17)8-2-3-9(13)18-8/h2-3H,4-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyOIEQWTTZVANMFH-UHFFFAOYSA-N
XLogP1.52
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-5-ethylfuran-2-carboxamide
CID 79095992
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-2-carboxamide
CID 61119358
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 61122944
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
CID 61123543
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
CID 103220766
N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
CID 79152894
5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 9204983
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
N-(3-amino-3-sulfanylidenepropyl)-5-bromofuran-2-carboxamide
CID 62665925
5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55708979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide (CID 61122940) is 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide is CN1CCC(NC(=O)c2ccc(Br)o2)(C(N)=S)CC1.
What is the InChIKey of 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide?
The InChIKey is OIEQWTTZVANMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-16-6-4-12(5-7-16,11(14)19)15-10(17)8-2-3-9(13)18-8/h2-3H,4-7H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide?
5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide has a molecular weight of 346.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide is sourced from PubChem (CID 61122940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).