2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide

C16H18FN3S — CID 61175772

IUPAC2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C16H18FN3S/c1-10-7-11(2)19-16(14(10)15(18)21)20(3)9-12-5-4-6-13(17)8-12/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyNSTCDVNRVSQWTM-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide

2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 61175772) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID61175772
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C16H18FN3S/c1-10-7-11(2)19-16(14(10)15(18)21)20(3)9-12-5-4-6-13(17)8-12/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyNSTCDVNRVSQWTM-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.11
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-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61422717
6-[(3-fluorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589215
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
2-chloro-N-[(3-fluorophenyl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 62477954
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700
2-(diethylamino)-4,6-dimethylpyridine-3-carbothioamide
CID 61177282
6-chloro-N-[(3-fluorophenyl)methyl]-N,4,5-trimethylpyridazin-3-amine
CID 63271583
4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80765017
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
2-[ethyl(thiophen-2-ylmethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61437514
2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 113426031
4,6-dimethyl-2-[methyl(thiophen-2-ylmethyl)amino]pyridine-3-carboximidamide
CID 61175593

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide (CID 61175772) is 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N(C)Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is NSTCDVNRVSQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-10-7-11(2)19-16(14(10)15(18)21)20(3)9-12-5-4-6-13(17)8-12/h4-8H,9H2,1-3H3,(H2,18,21).
What are the key properties of 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide?
2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 303.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 61175772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).