1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide

C14H17BrFN3OS — CID 107535479

IUPAC1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2F)C1
InChIInChI=1S/C14H17BrFN3OS/c1-18-14(20)8-3-2-6-19(7-8)10-5-4-9(13(17)21)11(15)12(10)16/h4-5,8H,2-3,6-7H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMUVYYMRPCUEWJH-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.18
Rot. Bonds3

About 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide

1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide (PubChem CID 107535479) has the molecular formula C14H17BrFN3OS and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
PubChem CID107535479
Molecular FormulaC14H17BrFN3OS
Molecular Weight374.28 g/mol
Exact Mass373.03
IUPAC Name1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2F)C1
InChIInChI=1S/C14H17BrFN3OS/c1-18-14(20)8-3-2-6-19(7-8)10-5-4-9(13(17)21)11(15)12(10)16/h4-5,8H,2-3,6-7H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMUVYYMRPCUEWJH-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.18
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

1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2,3-difluoro-4-(3-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 107934638
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide (CID 107535479) is 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2F)C1.
What is the InChIKey of 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is MUVYYMRPCUEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3OS/c1-18-14(20)8-3-2-6-19(7-8)10-5-4-9(13(17)21)11(15)12(10)16/h4-5,8H,2-3,6-7H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide?
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 374.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 107535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).