5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide

C11H13BrF2N2OS — CID 114127801

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCCOCC(F)F
InChIInChI=1S/C11H13BrF2N2OS/c12-7-1-2-9(8(5-7)11(15)18)16-3-4-17-6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H2,15,18)
InChIKeyIGXBDZCNRPZSJM-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.78
Rot. Bonds7

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide

5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide (PubChem CID 114127801) has the molecular formula C11H13BrF2N2OS and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
PubChem CID114127801
Molecular FormulaC11H13BrF2N2OS
Molecular Weight339.21 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCCOCC(F)F
InChIInChI=1S/C11H13BrF2N2OS/c12-7-1-2-9(8(5-7)11(15)18)16-3-4-17-6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H2,15,18)
InChIKeyIGXBDZCNRPZSJM-UHFFFAOYSA-N
XLogP2.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-hydroxybenzamide
CID 103097013
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2-amino-3-[2-(2,2-difluoroethoxy)ethylamino]benzamide
CID 114129004
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2,4-dibromo-N-[2-(2,2-difluoroethoxy)ethyl]benzamide
CID 103082574
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
CID 114891240
3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
CID 103081371
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide (CID 114127801) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1NCCOCC(F)F.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide?
The InChIKey is IGXBDZCNRPZSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2OS/c12-7-1-2-9(8(5-7)11(15)18)16-3-4-17-6-10(13)14/h1-2,5,10,16H,3-4,6H2,(H2,15,18).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide?
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide has a molecular weight of 339.21 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114127801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).