N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide

C17H17BrF2N4OS — CID 3001146

IUPACN-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C17H17BrF2N4OS/c1-10(25)22-8-11-2-4-14(19)13(16(11)20)6-7-21-17(26)24-15-5-3-12(18)9-23-15/h2-5,9H,6-8H2,1H3,(H,22,25)(H2,21,23,24,26)
InChIKeySXLRVUYLYFNPIP-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.29
Rot. Bonds6

About N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide

N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide (PubChem CID 3001146) has the molecular formula C17H17BrF2N4OS and a molecular weight of 443.32 g/mol. Its IUPAC name is N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide
PubChem CID3001146
Molecular FormulaC17H17BrF2N4OS
Molecular Weight443.32 g/mol
Exact Mass442.03
IUPAC NameN-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
InChIInChI=1S/C17H17BrF2N4OS/c1-10(25)22-8-11-2-4-14(19)13(16(11)20)6-7-21-17(26)24-15-5-3-12(18)9-23-15/h2-5,9H,6-8H2,1H3,(H,22,25)(H2,21,23,24,26)
InChIKeySXLRVUYLYFNPIP-UHFFFAOYSA-N
XLogP3.29
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.29
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 N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide (CID 3001146) is N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide is CC(=O)NCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F.
What is the InChIKey of N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide?
The InChIKey is SXLRVUYLYFNPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N4OS/c1-10(25)22-8-11-2-4-14(19)13(16(11)20)6-7-21-17(26)24-15-5-3-12(18)9-23-15/h2-5,9H,6-8H2,1H3,(H,22,25)(H2,21,23,24,26).
What are the key properties of N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide?
N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide has a molecular weight of 443.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(5-bromo-2-pyridinyl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide is sourced from PubChem (CID 3001146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).