2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide

C14H14F2N2OS — CID 107934691

IUPAC2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)o1
InChIInChI=1S/C14H14F2N2OS/c1-7-3-6-11(19-7)8(2)18-10-5-4-9(14(17)20)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,20)
InChIKeyMTNVPXFUDDAIGF-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.67
Rot. Bonds4

About 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide

2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 107934691) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
PubChem CID107934691
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)o1
InChIInChI=1S/C14H14F2N2OS/c1-7-3-6-11(19-7)8(2)18-10-5-4-9(14(17)20)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,20)
InChIKeyMTNVPXFUDDAIGF-UHFFFAOYSA-N
XLogP3.67
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.67
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

4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687
6-[1-(5-methylfuran-2-yl)ethylamino]pyridine-3-carbothioamide
CID 54958448
2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 107935034
2,3-difluoro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 61077155
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
4-fluoro-3-[1-(5-methylfuran-2-yl)ethylamino]benzamide
CID 43701200
2-chloro-1-N-[1-(5-methylfuran-2-yl)ethyl]benzene-1,4-diamine
CID 61476589
4-fluoro-2-methoxy-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 54968451
4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107935049

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide (CID 107934691) is 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide is Cc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)o1.
What is the InChIKey of 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is MTNVPXFUDDAIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-7-3-6-11(19-7)8(2)18-10-5-4-9(14(17)20)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,20).
What are the key properties of 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide?
2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 296.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107934691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).