N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine

C13H25N3S — CID 114221982

IUPACN,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCNC(Cc1ccn(C(C)C)n1)C(C)CSC
InChIInChI=1S/C13H25N3S/c1-10(2)16-7-6-12(15-16)8-13(14-4)11(3)9-17-5/h6-7,10-11,13-14H,8-9H2,1-5H3
InChIKeyMWJQUEZOOXGLMM-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.59
Rot. Bonds7

About N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine

N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine (PubChem CID 114221982) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
PubChem CID114221982
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
SMILESCNC(Cc1ccn(C(C)C)n1)C(C)CSC
InChIInChI=1S/C13H25N3S/c1-10(2)16-7-6-12(15-16)8-13(14-4)11(3)9-17-5/h6-7,10-11,13-14H,8-9H2,1-5H3
InChIKeyMWJQUEZOOXGLMM-UHFFFAOYSA-N
XLogP2.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 64772269
3-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64772656
N,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773528
N-methyl-1-(4-propan-2-ylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 65424963
2,3-dimethyl-4-(1-propan-2-ylpyrazol-3-yl)butan-1-amine
CID 81009886
N-ethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 105154886
N-methyl-2-(1-propan-2-ylpyrazol-3-yl)-1-pyrimidin-2-ylethanamine
CID 64770856
N,3-dimethyl-1-(1-methylpyrazol-3-yl)butan-2-amine
CID 82877634
N-methyl-1-(1-methylpyrazol-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 65200899
3-methoxy-N,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 79198374
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
2-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diol
CID 79449988

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine?
The IUPAC name of N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine (CID 114221982) is N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine.
What is the SMILES notation for N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine?
The canonical SMILES for N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine is CNC(Cc1ccn(C(C)C)n1)C(C)CSC.
What is the InChIKey of N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine?
The InChIKey is MWJQUEZOOXGLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(2)16-7-6-12(15-16)8-13(14-4)11(3)9-17-5/h6-7,10-11,13-14H,8-9H2,1-5H3.
What are the key properties of N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine?
N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine has a molecular weight of 255.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-methylsulfanyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine is sourced from PubChem (CID 114221982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).