4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide

C14H23N3OS — CID 107199799

IUPAC4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)CCCCCO)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H23N3OS/c1-10-9-12(13(14(15)19)11(2)16-10)17(3)7-5-4-6-8-18/h9,18H,4-8H2,1-3H3,(H2,15,19)
InChIKeyVMGZUVLNLGQPQK-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.93
Rot. Bonds7

About 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide

4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 107199799) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID107199799
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N(C)CCCCCO)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H23N3OS/c1-10-9-12(13(14(15)19)11(2)16-10)17(3)7-5-4-6-8-18/h9,18H,4-8H2,1-3H3,(H2,15,19)
InChIKeyVMGZUVLNLGQPQK-UHFFFAOYSA-N
XLogP1.93
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[methyl(3-methylbutyl)amino]pyridine-3-carbothioamide
CID 81054614
3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]-N-methylpropanamide
CID 106915599
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
CID 81054604
4-[3-(dimethylamino)propyl-ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 102993405
2,6-dimethyl-4-[methyl(pentyl)amino]pyridine-3-carboximidamide
CID 81054323
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
CID 81060954
4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)-methylamino]butanoic acid
CID 81050644
4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054896
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carbothioamide
CID 81061181
2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
CID 81054071

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide (CID 107199799) is 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N(C)CCCCCO)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is VMGZUVLNLGQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10-9-12(13(14(15)19)11(2)16-10)17(3)7-5-4-6-8-18/h9,18H,4-8H2,1-3H3,(H2,15,19).
What are the key properties of 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide?
4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 281.43 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxypentyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107199799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).