1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine

C13H26N4S — CID 112657725

IUPAC1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cnn(C)c1)N(C)C(C)CSC
InChIInChI=1S/C13H26N4S/c1-6-12(14)13(11-7-15-16(3)8-11)17(4)10(2)9-18-5/h7-8,10,12-13H,6,9,14H2,1-5H3
InChIKeyYMJVRKGVLZHSLF-UHFFFAOYSA-N
MW270.45 g/mol
LogP1.88
Rot. Bonds7

About 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine

1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine (PubChem CID 112657725) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
PubChem CID112657725
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC Name1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cnn(C)c1)N(C)C(C)CSC
InChIInChI=1S/C13H26N4S/c1-6-12(14)13(11-7-15-16(3)8-11)17(4)10(2)9-18-5/h7-8,10,12-13H,6,9,14H2,1-5H3
InChIKeyYMJVRKGVLZHSLF-UHFFFAOYSA-N
XLogP1.88
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-amino-1-(1-methylpyrazol-4-yl)butyl]-methylamino]propan-2-ol
CID 62333824
1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
CID 79304553
N-butan-2-yl-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 43272781
1-[[2-amino-1-(1-methylpyrazol-4-yl)propyl]-methylamino]propan-2-ol
CID 62333639
N'-methyl-1-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112660793
1-amino-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 82412738
2-amino-N-methyl-2-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylethyl)acetamide
CID 112658924
1-[2-amino-1-(1-methylpyrazol-4-yl)butyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054396
N'-methyl-1-(1-methylpyrazol-4-yl)-N'-propylethane-1,2-diamine
CID 115291130
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
3-amino-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentan-1-ol
CID 104840370
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine (CID 112657725) is 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine is CCC(N)C(c1cnn(C)c1)N(C)C(C)CSC.
What is the InChIKey of 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The InChIKey is YMJVRKGVLZHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-6-12(14)13(11-7-15-16(3)8-11)17(4)10(2)9-18-5/h7-8,10,12-13H,6,9,14H2,1-5H3.
What are the key properties of 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine has a molecular weight of 270.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine is sourced from PubChem (CID 112657725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).