4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide

C16H18FN3S — CID 64765776

IUPAC4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCc1ccccn1)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H18FN3S/c1-20(9-7-14-4-2-3-8-19-14)11-12-10-13(17)5-6-15(12)16(18)21/h2-6,8,10H,7,9,11H2,1H3,(H2,18,21)
InChIKeySXHHDOCJJCDTPS-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.53
Rot. Bonds6

About 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide

4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide (PubChem CID 64765776) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
PubChem CID64765776
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCc1ccccn1)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C16H18FN3S/c1-20(9-7-14-4-2-3-8-19-14)11-12-10-13(17)5-6-15(12)16(18)21/h2-6,8,10H,7,9,11H2,1H3,(H2,18,21)
InChIKeySXHHDOCJJCDTPS-UHFFFAOYSA-N
XLogP2.53
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435
7-fluoro-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1H-quinolin-2-one
CID 56723183
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
CID 63293162
5-fluoro-N'-hydroxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994503
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506
4-methoxy-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 43247155
N-[(2-bromophenyl)methyl]-N-methyl-2-pyridin-2-ylethanamine
CID 779150
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
3-methoxy-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 107208208
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 64764493

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide (CID 64765776) is 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide is CN(CCc1ccccn1)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is SXHHDOCJJCDTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-20(9-7-14-4-2-3-8-19-14)11-12-10-13(17)5-6-15(12)16(18)21/h2-6,8,10H,7,9,11H2,1H3,(H2,18,21).
What are the key properties of 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide?
4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 303.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64765776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).