3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide

C9H16N4S — CID 82866501

IUPAC3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCN(CCC(N)=S)Cc1ccn(C)n1
InChIInChI=1S/C9H16N4S/c1-12(5-4-9(10)14)7-8-3-6-13(2)11-8/h3,6H,4-5,7H2,1-2H3,(H2,10,14)
InChIKeyFOLGZGVPBZMSMJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.53
Rot. Bonds5

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

3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide (PubChem CID 82866501) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide
PubChem CID82866501
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide
SMILESCN(CCC(N)=S)Cc1ccn(C)n1
InChIInChI=1S/C9H16N4S/c1-12(5-4-9(10)14)7-8-3-6-13(2)11-8/h3,6H,4-5,7H2,1-2H3,(H2,10,14)
InChIKeyFOLGZGVPBZMSMJ-UHFFFAOYSA-N
XLogP0.53
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.53
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

2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
CID 82866933
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808
methyl 2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanoate
CID 82853966
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
4-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]-4-oxobutanoic acid
CID 19620319
3-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-3-yl)methyl]propane-1,2-diamine
CID 82870860
3-[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]-N'-hydroxypropanimidamide
CID 82866214
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64772003
N'-hydroxy-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]butanimidamide
CID 82866740
4-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 43565021
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide (CID 82866501) is 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide is CN(CCC(N)=S)Cc1ccn(C)n1.
What is the InChIKey of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide?
The InChIKey is FOLGZGVPBZMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-12(5-4-9(10)14)7-8-3-6-13(2)11-8/h3,6H,4-5,7H2,1-2H3,(H2,10,14).
What are the key properties of 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide?
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide has a molecular weight of 212.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 82866501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).