N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine

C13H23N3S — CID 80601177

IUPACN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCc1cc(CNCC2CCCCS2)n(C)n1
InChIInChI=1S/C13H23N3S/c1-3-11-8-12(16(2)15-11)9-14-10-13-6-4-5-7-17-13/h8,13-14H,3-7,9-10H2,1-2H3
InChIKeyPSIOKUQTYWAJOP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.36
Rot. Bonds5

About N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine

N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80601177) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80601177
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCc1cc(CNCC2CCCCS2)n(C)n1
InChIInChI=1S/C13H23N3S/c1-3-11-8-12(16(2)15-11)9-14-10-13-6-4-5-7-17-13/h8,13-14H,3-7,9-10H2,1-2H3
InChIKeyPSIOKUQTYWAJOP-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thian-2-yl)ethanamine
CID 80627164
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600095
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600911
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]methanamine
CID 79082651
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-(3-ethyl-1-methylpyrazol-5-yl)methanamine
CID 113294619
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80599879
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201
2-(cyclopropylmethoxy)-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114097894
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870277
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584425
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627877

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine (CID 80601177) is N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine is CCc1cc(CNCC2CCCCS2)n(C)n1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is PSIOKUQTYWAJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-3-11-8-12(16(2)15-11)9-14-10-13-6-4-5-7-17-13/h8,13-14H,3-7,9-10H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 253.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80601177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).