2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

C14H20FN3O2S — CID 107879290

IUPAC2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H20FN3O2S/c1-18(9-13(19)17-5-6-20-2)8-10-3-4-12(15)11(7-10)14(16)21/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyRNZSFMREUWWXLX-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.65
Rot. Bonds8

About 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 107879290) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID107879290
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H20FN3O2S/c1-18(9-13(19)17-5-6-20-2)8-10-3-4-12(15)11(7-10)14(16)21/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyRNZSFMREUWWXLX-UHFFFAOYSA-N
XLogP0.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carbamothioyl-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 63882099
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
2-[(2-amino-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62465174
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345852
2-[(6-amino-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62209093
2-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 60680853
N,N-dibenzyl-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 71063959
2-[[5-(hydrazinecarbonyl)furan-2-yl]methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 63583278
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 47145617
2-[(4-chloro-2-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 79255516
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
2-[(2,4-difluorophenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 134001625

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (CID 107879290) is 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is RNZSFMREUWWXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-18(9-13(19)17-5-6-20-2)8-10-3-4-12(15)11(7-10)14(16)21/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 313.40 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioyl-4-fluorophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 107879290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).