4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide

C15H17FN2S2 — CID 61436627

IUPAC4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1cccs1)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H17FN2S2/c1-2-18(10-13-4-3-7-20-13)9-12-6-5-11(15(17)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H2,17,19)
InChIKeyWUCQYNSKQIJPDG-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.54
Rot. Bonds6

About 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 61436627) has the molecular formula C15H17FN2S2 and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID61436627
Molecular FormulaC15H17FN2S2
Molecular Weight308.45 g/mol
Exact Mass308.08
IUPAC Name4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1cccs1)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H17FN2S2/c1-2-18(10-13-4-3-7-20-13)9-12-6-5-11(15(17)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H2,17,19)
InChIKeyWUCQYNSKQIJPDG-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.54
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-[ethyl(thiophen-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61437463
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781
N-[(3,4-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 78815768
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]benzamide
CID 17399698
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286907
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 63331319
4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide
CID 65249134

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 61436627) is 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide is CCN(Cc1cccs1)Cc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is WUCQYNSKQIJPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S2/c1-2-18(10-13-4-3-7-20-13)9-12-6-5-11(15(17)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H2,17,19).
What are the key properties of 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).