6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide

C14H15N3S — CID 54944875

IUPAC6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide
SMILESCc1ccccc1CNc1ccc(C(N)=S)cn1
InChIInChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)8-16-13-7-6-12(9-17-13)14(15)18/h2-7,9H,8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyKPDSVHJSJYHBPI-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.64
Rot. Bonds4

About 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide

6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide (PubChem CID 54944875) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide
PubChem CID54944875
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide
SMILESCc1ccccc1CNc1ccc(C(N)=S)cn1
InChIInChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)8-16-13-7-6-12(9-17-13)14(15)18/h2-7,9H,8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyKPDSVHJSJYHBPI-UHFFFAOYSA-N
XLogP2.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 24695549
6-(quinolin-8-ylmethylamino)pyridine-3-carbothioamide
CID 81426768
N-(4-acetylphenyl)-6-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155703
N-(2-chlorophenyl)-6-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155684
N-(3-methoxypropyl)-6-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109153274
4-methyl-N-[6-[(2-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011554
N-[6-[(2-methylphenyl)methylamino]-3-pyridinyl]methanesulfonamide
CID 113011606
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
6-(3-phenoxypropylamino)pyridine-3-carbothioamide
CID 62380787
6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 62989476
6-[(2-chlorophenyl)methylamino]-N-(2-methylphenyl)pyridine-3-carboxamide
CID 109156789
(2-methylphenyl)methylthiourea
CID 18399980

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide (CID 54944875) is 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide is Cc1ccccc1CNc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide?
The InChIKey is KPDSVHJSJYHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-4-2-3-5-11(10)8-16-13-7-6-12(9-17-13)14(15)18/h2-7,9H,8H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide?
6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide has a molecular weight of 257.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 54944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).