N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

C13H20N4S — CID 113280088

IUPACN'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCc1cc(CNCC(N)c2cnn(C)c2)sc1C
InChIInChI=1S/C13H20N4S/c1-9-4-12(18-10(9)2)6-15-7-13(14)11-5-16-17(3)8-11/h4-5,8,13,15H,6-7,14H2,1-3H3
InChIKeyOGAXXGGWMXCKKP-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.89
Rot. Bonds5

About N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 113280088) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID113280088
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCc1cc(CNCC(N)c2cnn(C)c2)sc1C
InChIInChI=1S/C13H20N4S/c1-9-4-12(18-10(9)2)6-15-7-13(14)11-5-16-17(3)8-11/h4-5,8,13,15H,6-7,14H2,1-3H3
InChIKeyOGAXXGGWMXCKKP-UHFFFAOYSA-N
XLogP1.89
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylpyrazol-4-yl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 115291177
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
(2S)-2-amino-2-(1-methylpyrazol-4-yl)ethanol
CID 93471722
(2S)-1-[(4,5-dimethylthiophen-2-yl)methylamino]propan-2-ol
CID 106932207
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
1-(1-methylpyrazol-4-yl)-N'-(2-methylpyrazol-3-yl)ethane-1,2-diamine
CID 103542647
N'-(dicyclopropylmethyl)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 115291218
2-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 65246331
3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
CID 65243776
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 94420132
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410494

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 113280088) is N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is Cc1cc(CNCC(N)c2cnn(C)c2)sc1C.
What is the InChIKey of N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is OGAXXGGWMXCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-9-4-12(18-10(9)2)6-15-7-13(14)11-5-16-17(3)8-11/h4-5,8,13,15H,6-7,14H2,1-3H3.
What are the key properties of N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 264.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 113280088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).