3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide

C16H15BrF2N4OS — CID 3001079

IUPAC3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C16H15BrF2N4OS/c1-20-15(24)11-3-4-12(18)10(14(11)19)6-7-21-16(25)23-13-5-2-9(17)8-22-13/h2-5,8H,6-7H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyYHRQSPRSRROVMC-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide

3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide (PubChem CID 3001079) has the molecular formula C16H15BrF2N4OS and a molecular weight of 429.29 g/mol. Its IUPAC name is 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide
PubChem CID3001079
Molecular FormulaC16H15BrF2N4OS
Molecular Weight429.29 g/mol
Exact Mass428.01
IUPAC Name3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C16H15BrF2N4OS/c1-20-15(24)11-3-4-12(18)10(14(11)19)6-7-21-16(25)23-13-5-2-9(17)8-22-13/h2-5,8H,6-7H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyYHRQSPRSRROVMC-UHFFFAOYSA-N
XLogP3.01
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.01
H-Bond Donors ≤ 53
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 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide (CID 3001079) is 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide is CNC(=O)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F.
What is the InChIKey of 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide?
The InChIKey is YHRQSPRSRROVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4OS/c1-20-15(24)11-3-4-12(18)10(14(11)19)6-7-21-16(25)23-13-5-2-9(17)8-22-13/h2-5,8H,6-7H2,1H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide?
3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide has a molecular weight of 429.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 3001079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).