4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide

C14H21FN2O2S — CID 61418959

IUPAC4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCOCCN(CCOC)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-18-7-5-17(6-8-19-2)10-12-4-3-11(14(16)20)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20)
InChIKeyCNBRSKKJLLRPKF-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.55
Rot. Bonds9

About 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 61418959) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID61418959
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCOCCN(CCOC)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-18-7-5-17(6-8-19-2)10-12-4-3-11(14(16)20)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20)
InChIKeyCNBRSKKJLLRPKF-UHFFFAOYSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 43588490
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 113467773
4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286261
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
CID 114859388
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 61418959) is 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide is COCCN(CCOC)Cc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is CNBRSKKJLLRPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-18-7-5-17(6-8-19-2)10-12-4-3-11(14(16)20)9-13(12)15/h3-4,9H,5-8,10H2,1-2H3,(H2,16,20).
What are the key properties of 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61418959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).