(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine

C15H29N3S — CID 95119668

IUPAC(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine
SMILESCCn1nc(C)c(CN[C@@H](C)CC(C)(C)SC)c1C
InChIInChI=1S/C15H29N3S/c1-8-18-13(4)14(12(3)17-18)10-16-11(2)9-15(5,6)19-7/h11,16H,8-10H2,1-7H3/t11-/m0/s1
InChIKeySBFRGKWZVLVIMG-NSHDSACASA-N
MW283.48 g/mol
LogP3.53
Rot. Bonds7

About (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine

(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine (PubChem CID 95119668) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine
PubChem CID95119668
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine
SMILESCCn1nc(C)c(CN[C@@H](C)CC(C)(C)SC)c1C
InChIInChI=1S/C15H29N3S/c1-8-18-13(4)14(12(3)17-18)10-16-11(2)9-15(5,6)19-7/h11,16H,8-10H2,1-7H3/t11-/m0/s1
InChIKeySBFRGKWZVLVIMG-NSHDSACASA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine with MolForge

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Related Compounds

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467961
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]propan-2-ol;hydrochloride
CID 115614115
2-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]propan-1-ol
CID 115696021
3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 115614299
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-methyl-4-methylsulfanylpentan-2-amine
CID 131911968
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 63106195
2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127650
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 129322576
5-tert-butyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 86790632
(2R)-2-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propane-1,2-diamine
CID 104868295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine?
The IUPAC name of (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine (CID 95119668) is (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine.
What is the SMILES notation for (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine?
The canonical SMILES for (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine is CCn1nc(C)c(CN[C@@H](C)CC(C)(C)SC)c1C.
What is the InChIKey of (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine?
The InChIKey is SBFRGKWZVLVIMG-NSHDSACASA-N. The full InChI is InChI=1S/C15H29N3S/c1-8-18-13(4)14(12(3)17-18)10-16-11(2)9-15(5,6)19-7/h11,16H,8-10H2,1-7H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine?
(2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine has a molecular weight of 283.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-4-methylsulfanylpentan-2-amine is sourced from PubChem (CID 95119668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).