2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide

C16H24FN3S — CID 107879377

IUPAC2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C16H24FN3S/c1-19-7-5-12(6-8-19)10-20(2)11-13-3-4-15(17)14(9-13)16(18)21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,21)
InChIKeyZGXQRLFVDCCSBO-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.23
Rot. Bonds5

About 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide

2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 107879377) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID107879377
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC Name2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C16H24FN3S/c1-19-7-5-12(6-8-19)10-20(2)11-13-3-4-15(17)14(9-13)16(18)21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,21)
InChIKeyZGXQRLFVDCCSBO-UHFFFAOYSA-N
XLogP2.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.23
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

2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55174994
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
CID 107879346
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 65338284
2-ethoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82961939

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide (CID 107879377) is 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide is CN1CCC(CN(C)Cc2ccc(F)c(C(N)=S)c2)CC1.
What is the InChIKey of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is ZGXQRLFVDCCSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-19-7-5-12(6-8-19)10-20(2)11-13-3-4-15(17)14(9-13)16(18)21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,21).
What are the key properties of 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide?
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 309.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107879377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).