2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide

C14H15N3S2 — CID 107585631

IUPAC2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(Nc2cncc(C)c2)c1C(N)=S
InChIInChI=1S/C14H15N3S2/c1-9-6-10(8-16-7-9)17-11-4-3-5-12(19-2)13(11)14(15)18/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyJWNLNRZTKUJICY-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.49
Rot. Bonds4

About 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide

2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 107585631) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide
PubChem CID107585631
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(Nc2cncc(C)c2)c1C(N)=S
InChIInChI=1S/C14H15N3S2/c1-9-6-10(8-16-7-9)17-11-4-3-5-12(19-2)13(11)14(15)18/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyJWNLNRZTKUJICY-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carbothioamide
CID 107585630
2-hydroxy-6-methylsulfanylbenzenecarbothioamide
CID 136861846
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
3-[(5-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
CID 107585622
2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
5-amino-2-[(5-methyl-3-pyridinyl)amino]benzamide
CID 107586461
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 113385759
4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
CID 107854597
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide (CID 107585631) is 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(Nc2cncc(C)c2)c1C(N)=S.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is JWNLNRZTKUJICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-9-6-10(8-16-7-9)17-11-4-3-5-12(19-2)13(11)14(15)18/h3-8,17H,1-2H3,(H2,15,18).
What are the key properties of 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide?
2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 289.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 107585631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).