2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide

C8H14N4S — CID 82866933

IUPAC2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
SMILESCN(CC(N)=S)Cc1ccn(C)n1
InChIInChI=1S/C8H14N4S/c1-11(6-8(9)13)5-7-3-4-12(2)10-7/h3-4H,5-6H2,1-2H3,(H2,9,13)
InChIKeyPUAQSDZRURPGMF-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.14
Rot. Bonds4

About 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide

2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide (PubChem CID 82866933) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
PubChem CID82866933
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
SMILESCN(CC(N)=S)Cc1ccn(C)n1
InChIInChI=1S/C8H14N4S/c1-11(6-8(9)13)5-7-3-4-12(2)10-7/h3-4H,5-6H2,1-2H3,(H2,9,13)
InChIKeyPUAQSDZRURPGMF-UHFFFAOYSA-N
XLogP0.14
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide
CID 82866501
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
methyl 2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanoate
CID 82853966
N'-hydroxy-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]butanimidamide
CID 82866740
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]butanimidamide
CID 82866218
3-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 82870860
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808
2-[(5-bromo-2-pyridinyl)methyl-methylamino]ethanethioamide
CID 104797290
2-N,2-diethyl-2-N-[(1-methylpyrazol-3-yl)methyl]butane-1,2-diamine
CID 82865540
4-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]-4-oxobutanoic acid
CID 19620319
2-fluoro-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 112562653

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide?
The IUPAC name of 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide (CID 82866933) is 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide.
What is the SMILES notation for 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide?
The canonical SMILES for 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide is CN(CC(N)=S)Cc1ccn(C)n1.
What is the InChIKey of 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide?
The InChIKey is PUAQSDZRURPGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-11(6-8(9)13)5-7-3-4-12(2)10-7/h3-4H,5-6H2,1-2H3,(H2,9,13).
What are the key properties of 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide?
2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide has a molecular weight of 198.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide is sourced from PubChem (CID 82866933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).