1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine

C9H17N3S — CID 66231493

IUPAC1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1cnn(C)c1
InChIInChI=1S/C9H17N3S/c1-3-9(10)7-13-6-8-4-11-12(2)5-8/h4-5,9H,3,6-7,10H2,1-2H3
InChIKeyIXSTZTUQKJOSHW-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.39
Rot. Bonds5

About 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine

1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine (PubChem CID 66231493) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine
PubChem CID66231493
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1cnn(C)c1
InChIInChI=1S/C9H17N3S/c1-3-9(10)7-13-6-8-4-11-12(2)5-8/h4-5,9H,3,6-7,10H2,1-2H3
InChIKeyIXSTZTUQKJOSHW-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-methylpyrazol-4-yl)hexan-3-amine
CID 64506048
1-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-amine
CID 66229898
1-[1-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721377
ethane;4-ethyl-1-methylpyrazole
CID 143829284
3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
CID 103705727
1-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]butan-2-amine
CID 103015060
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116614716
2-(1-methylpyrazol-4-yl)-1-pyrimidin-5-ylethanamine
CID 102923318
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
4-methoxy-4-methyl-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103012385
2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115768938

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine (CID 66231493) is 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine is CCC(N)CSCc1cnn(C)c1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine?
The InChIKey is IXSTZTUQKJOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-9(10)7-13-6-8-4-11-12(2)5-8/h4-5,9H,3,6-7,10H2,1-2H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine?
1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66231493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).