3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C16H21FN2S — CID 107115607

IUPAC3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CC2CC2)CC2CC2)c1F
InChIInChI=1S/C16H21FN2S/c17-15-13(2-1-3-14(15)16(18)20)10-19(8-11-4-5-11)9-12-6-7-12/h1-3,11-12H,4-10H2,(H2,18,20)
InChIKeyXGQHTFGVELEUIP-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.08
Rot. Bonds7

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

3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115607) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115607
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CC2CC2)CC2CC2)c1F
InChIInChI=1S/C16H21FN2S/c17-15-13(2-1-3-14(15)16(18)20)10-19(8-11-4-5-11)9-12-6-7-12/h1-3,11-12H,4-10H2,(H2,18,20)
InChIKeyXGQHTFGVELEUIP-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.08
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

3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116621
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116611
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
CID 107119511
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-[[bis(cyclopropylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77022698
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115730
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107115607) is 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(CN(CC2CC2)CC2CC2)c1F.
What is the InChIKey of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is XGQHTFGVELEUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c17-15-13(2-1-3-14(15)16(18)20)10-19(8-11-4-5-11)9-12-6-7-12/h1-3,11-12H,4-10H2,(H2,18,20).
What are the key properties of 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 292.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).