2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide

C13H22N4S — CID 82939682

IUPAC2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NC(C)CN(C)C)n1
InChIInChI=1S/C13H22N4S/c1-8-6-9(2)15-13(11(8)12(14)18)16-10(3)7-17(4)5/h6,10H,7H2,1-5H3,(H2,14,18)(H,15,16)
InChIKeyXSLBIUDAOFGZIS-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.69
Rot. Bonds5

About 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide

2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 82939682) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID82939682
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NC(C)CN(C)C)n1
InChIInChI=1S/C13H22N4S/c1-8-6-9(2)15-13(11(8)12(14)18)16-10(3)7-17(4)5/h6,10H,7H2,1-5H3,(H2,14,18)(H,15,16)
InChIKeyXSLBIUDAOFGZIS-UHFFFAOYSA-N
XLogP1.69
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide (CID 82939682) is 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(NC(C)CN(C)C)n1.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is XSLBIUDAOFGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-8-6-9(2)15-13(11(8)12(14)18)16-10(3)7-17(4)5/h6,10H,7H2,1-5H3,(H2,14,18)(H,15,16).
What are the key properties of 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide?
2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 82939682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).