N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine

C14H15N3S2 — CID 78998285

IUPACN-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine
SMILESCn1ccc(CNC(c2cccs2)c2cccs2)n1
InChIInChI=1S/C14H15N3S2/c1-17-7-6-11(16-17)10-15-14(12-4-2-8-18-12)13-5-3-9-19-13/h2-9,14-15H,10H2,1H3
InChIKeyJNTGXQVXWIQBII-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.42
Rot. Bonds5

About N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine

N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine (PubChem CID 78998285) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine
PubChem CID78998285
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine
SMILESCn1ccc(CNC(c2cccs2)c2cccs2)n1
InChIInChI=1S/C14H15N3S2/c1-17-7-6-11(16-17)10-15-14(12-4-2-8-18-12)13-5-3-9-19-13/h2-9,14-15H,10H2,1H3
InChIKeyJNTGXQVXWIQBII-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylpyrazol-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 65200220
2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
CID 106104586
N-[(6-methyl-2-pyridinyl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 62323365
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butan-2-amine
CID 78920945
N-[(2-methylpyrimidin-4-yl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 61015866
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 64800874
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107167630
3-[(1-methylpyrazol-3-yl)methylamino]butan-2-ol
CID 82882501
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]hexan-2-amine
CID 78920997
N-[(1-methylpyrazol-3-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639713
1-(1-benzothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 115617554
1-(1-methylpyrazol-3-yl)-N-propyl-3-thiophen-2-ylpropan-2-amine
CID 82876479

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine (CID 78998285) is N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine is Cn1ccc(CNC(c2cccs2)c2cccs2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
The InChIKey is JNTGXQVXWIQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-17-7-6-11(16-17)10-15-14(12-4-2-8-18-12)13-5-3-9-19-13/h2-9,14-15H,10H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine?
N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine has a molecular weight of 289.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine is sourced from PubChem (CID 78998285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).