1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide

C12H16N4S2 — CID 63758073

IUPAC1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=S
InChIInChI=1S/C12H16N4S2/c1-8-10(11(13)17)12(16(3)14-8)15(2)6-9-4-5-18-7-9/h4-5,7H,6H2,1-3H3,(H2,13,17)
InChIKeyHLYYUFZIEKVCSY-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.06
Rot. Bonds4

About 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide (PubChem CID 63758073) has the molecular formula C12H16N4S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
PubChem CID63758073
Molecular FormulaC12H16N4S2
Molecular Weight280.42 g/mol
Exact Mass280.08
IUPAC Name1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=S
InChIInChI=1S/C12H16N4S2/c1-8-10(11(13)17)12(16(3)14-8)15(2)6-9-4-5-18-7-9/h4-5,7H,6H2,1-3H3,(H2,13,17)
InChIKeyHLYYUFZIEKVCSY-UHFFFAOYSA-N
XLogP2.06
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.06
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

N'-hydroxy-1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carboximidamide
CID 76952064
1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
CID 79493990
N'-hydroxy-1,3-dimethyl-5-[methyl-[(3-methylphenyl)methyl]amino]pyrazole-4-carboximidamide
CID 76951971
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 60711401
5-[(4-fluorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carboximidamide
CID 63752380
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
CID 43669662
1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949436
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893438
5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 55241720
1,3-dimethyl-5-[2-methylpropyl(pentan-3-yl)amino]pyrazole-4-carbothioamide
CID 79491037
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide (CID 63758073) is 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(N(C)Cc2ccsc2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide?
The InChIKey is HLYYUFZIEKVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S2/c1-8-10(11(13)17)12(16(3)14-8)15(2)6-9-4-5-18-7-9/h4-5,7H,6H2,1-3H3,(H2,13,17).
What are the key properties of 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide has a molecular weight of 280.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 63758073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).