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

C14H14F2N2S2 — CID 107934687

IUPAC2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)s1
InChIInChI=1S/C14H14F2N2S2/c1-7-3-6-11(20-7)8(2)18-10-5-4-9(14(17)19)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,19)
InChIKeyVGTPXAZWMMMZAB-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.14
Rot. Bonds4

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

2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 107934687) has the molecular formula C14H14F2N2S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
PubChem CID107934687
Molecular FormulaC14H14F2N2S2
Molecular Weight312.41 g/mol
Exact Mass312.06
IUPAC Name2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)s1
InChIInChI=1S/C14H14F2N2S2/c1-7-3-6-11(20-7)8(2)18-10-5-4-9(14(17)19)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,19)
InChIKeyVGTPXAZWMMMZAB-UHFFFAOYSA-N
XLogP4.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.14
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

2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 107935034
1-(5-methylthiophen-2-yl)ethylthiourea
CID 61473975
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
2-fluoro-5-[1-(5-methylthiophen-2-yl)ethylamino]benzamide
CID 43705343
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
5-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]pyridin-2-amine
CID 61474270
4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43194697

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide (CID 107934687) is 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide is Cc1ccc(C(C)Nc2ccc(C(N)=S)c(F)c2F)s1.
What is the InChIKey of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is VGTPXAZWMMMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2S2/c1-7-3-6-11(20-7)8(2)18-10-5-4-9(14(17)19)12(15)13(10)16/h3-6,8,18H,1-2H3,(H2,17,19).
What are the key properties of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide?
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 312.41 g/mol, XLogP of 4.14, 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-methylthiophen-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107934687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).