5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

C15H17N3S — CID 107928562

IUPAC5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2cccnc2)c(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-11-5-6-14(13(8-11)15(16)19)18(2)10-12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyOQLPBGHYMJLCDD-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.66
Rot. Bonds4

About 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide

5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (PubChem CID 107928562) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
PubChem CID107928562
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2cccnc2)c(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-11-5-6-14(13(8-11)15(16)19)18(2)10-12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyOQLPBGHYMJLCDD-UHFFFAOYSA-N
XLogP2.66
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.66
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-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
CID 43563703
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
3-methyl-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 54933735
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
CID 107928507
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 43658182
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide (CID 107928562) is 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is Cc1ccc(N(C)Cc2cccnc2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is OQLPBGHYMJLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-5-6-14(13(8-11)15(16)19)18(2)10-12-4-3-7-17-9-12/h3-9H,10H2,1-2H3,(H2,16,19).
What are the key properties of 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide?
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).