3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide

C12H15N5S — CID 113269580

IUPAC3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
SMILESCN(Cc1cnn(C)c1)c1cnccc1C(N)=S
InChIInChI=1S/C12H15N5S/c1-16(7-9-5-15-17(2)8-9)11-6-14-4-3-10(11)12(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)
InChIKeyXURJKUNMHNTAID-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.09
Rot. Bonds4

About 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide

3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide (PubChem CID 113269580) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
PubChem CID113269580
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
SMILESCN(Cc1cnn(C)c1)c1cnccc1C(N)=S
InChIInChI=1S/C12H15N5S/c1-16(7-9-5-15-17(2)8-9)11-6-14-4-3-10(11)12(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)
InChIKeyXURJKUNMHNTAID-UHFFFAOYSA-N
XLogP1.09
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-3-carbothioamide
CID 61442220
3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-4-amine
CID 81246090
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
CID 107277474
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carboxamide
CID 114194907
6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-2-carbothioamide
CID 64589435
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide (CID 113269580) is 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide is CN(Cc1cnn(C)c1)c1cnccc1C(N)=S.
What is the InChIKey of 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide?
The InChIKey is XURJKUNMHNTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-16(7-9-5-15-17(2)8-9)11-6-14-4-3-10(11)12(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18).
What are the key properties of 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide?
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide is sourced from PubChem (CID 113269580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).