4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide

C14H18F2N2OS — CID 81286006

IUPAC4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H18F2N2OS/c1-2-18(8-10-4-3-5-19-10)13-11(15)6-9(14(17)20)7-12(13)16/h6-7,10H,2-5,8H2,1H3,(H2,17,20)
InChIKeyLAFXLLNQAJZYTN-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.60
Rot. Bonds5

About 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide

4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286006) has the molecular formula C14H18F2N2OS and a molecular weight of 300.37 g/mol. Its IUPAC name is 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286006
Molecular FormulaC14H18F2N2OS
Molecular Weight300.37 g/mol
Exact Mass300.11
IUPAC Name4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H18F2N2OS/c1-2-18(8-10-4-3-5-19-10)13-11(15)6-9(14(17)20)7-12(13)16/h6-7,10H,2-5,8H2,1H3,(H2,17,20)
InChIKeyLAFXLLNQAJZYTN-UHFFFAOYSA-N
XLogP2.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
N-ethyl-2,6-difluoro-4-(methylaminomethyl)-N-(oxolan-2-ylmethyl)aniline
CID 63076269
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 107399003
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-(aminomethyl)-N-ethyl-2,3-difluoro-N-(oxolan-2-ylmethyl)aniline
CID 107932790
5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63077663

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286006) is 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide is CCN(CC1CCCO1)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is LAFXLLNQAJZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS/c1-2-18(8-10-4-3-5-19-10)13-11(15)6-9(14(17)20)7-12(13)16/h6-7,10H,2-5,8H2,1H3,(H2,17,20).
What are the key properties of 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 300.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).