2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide

C12H16FN3OS — CID 103102599

IUPAC2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)Cc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C12H16FN3OS/c1-2-16(7-11(14)17)6-8-3-9(12(15)18)5-10(13)4-8/h3-5H,2,6-7H2,1H3,(H2,14,17)(H2,15,18)
InChIKeyRCQXTXFGFZALAK-UHFFFAOYSA-N
MW269.35 g/mol
LogP0.77
Rot. Bonds6

About 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide

2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide (PubChem CID 103102599) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide.

Molecular Properties

Compound Name2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide
PubChem CID103102599
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)Cc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C12H16FN3OS/c1-2-16(7-11(14)17)6-8-3-9(12(15)18)5-10(13)4-8/h3-5H,2,6-7H2,1H3,(H2,14,17)(H2,15,18)
InChIKeyRCQXTXFGFZALAK-UHFFFAOYSA-N
XLogP0.77
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.77
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-[ethyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 88657725
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
CID 79697057
methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
CID 112649064
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402581
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl-ethylamino]acetamide
CID 103101700
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide?
The IUPAC name of 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide (CID 103102599) is 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide.
What is the SMILES notation for 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide?
The canonical SMILES for 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide is CCN(CC(N)=O)Cc1cc(F)cc(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide?
The InChIKey is RCQXTXFGFZALAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-2-16(7-11(14)17)6-8-3-9(12(15)18)5-10(13)4-8/h3-5H,2,6-7H2,1H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide?
2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide has a molecular weight of 269.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioyl-5-fluorophenyl)methyl-ethylamino]acetamide is sourced from PubChem (CID 103102599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).