5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide

C13H14N4S — CID 115488572

IUPAC5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
SMILESCc1ccc(CNc2ccc(C(N)=S)nc2)cn1
InChIInChI=1S/C13H14N4S/c1-9-2-3-10(6-15-9)7-16-11-4-5-12(13(14)18)17-8-11/h2-6,8,16H,7H2,1H3,(H2,14,18)
InChIKeyKVVPKTLAAHXRPC-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.03
Rot. Bonds4

About 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide

5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide (PubChem CID 115488572) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
PubChem CID115488572
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
SMILESCc1ccc(CNc2ccc(C(N)=S)nc2)cn1
InChIInChI=1S/C13H14N4S/c1-9-2-3-10(6-15-9)7-16-11-4-5-12(13(14)18)17-8-11/h2-6,8,16H,7H2,1H3,(H2,14,18)
InChIKeyKVVPKTLAAHXRPC-UHFFFAOYSA-N
XLogP2.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.03
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

5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
6-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-4-carbothioamide
CID 107547389
2-amino-5-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 62989638
N-[4-[(6-methyl-3-pyridinyl)methylamino]phenyl]acetamide
CID 104749173
4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2,4-triamine
CID 106750778
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbonitrile
CID 79839878
N-[(6-methyl-3-pyridinyl)methyl]-4-phenylaniline
CID 104821896
4-butyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104749224
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
N-[(3,5-dimethylphenyl)methyl]-6-methylpyridin-3-amine
CID 81497641

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide (CID 115488572) is 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide is Cc1ccc(CNc2ccc(C(N)=S)nc2)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is KVVPKTLAAHXRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-2-3-10(6-15-9)7-16-11-4-5-12(13(14)18)17-8-11/h2-6,8,16H,7H2,1H3,(H2,14,18).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide?
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).