3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide

C14H19FN2S — CID 43569173

IUPAC3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H19FN2S/c1-9(10-3-4-10)17(2)8-12-7-11(14(16)18)5-6-13(12)15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,16,18)
InChIKeyMEEGLAJFCNCMGF-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.69
Rot. Bonds5

About 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide

3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 43569173) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID43569173
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H19FN2S/c1-9(10-3-4-10)17(2)8-12-7-11(14(16)18)5-6-13(12)15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,16,18)
InChIKeyMEEGLAJFCNCMGF-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 134795459
[2-Cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea
CID 18507941
(R)-1-cyclopropyl-N-(4-fluorobenzyl)ethanamine
CID 28467803
(S)-1-Cyclopropyl-N-(4-fluorobenzyl)ethan-1-amine
CID 28467807
(1S)-1-cyclopropyl-N-[(3-fluorophenyl)methyl]ethanamine
CID 28833788
1-cyclopropyl-N-(3-fluorobenzyl)ethanamine
CID 43085402
(1-Cyclopropylethyl)[(4-fluorophenyl)methyl]amine
CID 43178683
(1-Cyclopropylethyl)[(2-fluorophenyl)methyl]amine
CID 43178823
N-[(2-fluorophenyl)methyl]-N-propan-2-ylcyclopropanamine
CID 58948573
N-[(2-fluoro-5-propan-2-ylphenyl)methyl]cyclopropanamine
CID 59134597
N-[(2-fluoro-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 59134728
N-[(3-fluorophenyl)methyl]-N-methylcyclopropanamine
CID 59391351

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide (CID 43569173) is 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide is CC(C1CC1)N(C)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is MEEGLAJFCNCMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9(10-3-4-10)17(2)8-12-7-11(14(16)18)5-6-13(12)15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide?
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 43569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).