3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide

C12H19N3S — CID 114288272

IUPAC3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
SMILESCC(C)CCN(C)c1cnccc1C(N)=S
InChIInChI=1S/C12H19N3S/c1-9(2)5-7-15(3)11-8-14-6-4-10(11)12(13)16/h4,6,8-9H,5,7H2,1-3H3,(H2,13,16)
InChIKeyMXMCAZVODYFANS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.20
Rot. Bonds5

About 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide

3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide (PubChem CID 114288272) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
PubChem CID114288272
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
SMILESCC(C)CCN(C)c1cnccc1C(N)=S
InChIInChI=1S/C12H19N3S/c1-9(2)5-7-15(3)11-8-14-6-4-10(11)12(13)16/h4,6,8-9H,5,7H2,1-3H3,(H2,13,16)
InChIKeyMXMCAZVODYFANS-UHFFFAOYSA-N
XLogP2.20
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 114288382
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 114288408

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide (CID 114288272) is 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide is CC(C)CCN(C)c1cnccc1C(N)=S.
What is the InChIKey of 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide?
The InChIKey is MXMCAZVODYFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(2)5-7-15(3)11-8-14-6-4-10(11)12(13)16/h4,6,8-9H,5,7H2,1-3H3,(H2,13,16).
What are the key properties of 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide?
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).