1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine

C13H23N3S — CID 80600445

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(13-9-16(3)15-11(13)2)14-8-12-6-4-5-7-17-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyLQEHNTFJHMEJOH-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.66
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine

1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600445) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600445
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(13-9-16(3)15-11(13)2)14-8-12-6-4-5-7-17-12/h9-10,12,14H,4-8H2,1-3H3
InChIKeyLQEHNTFJHMEJOH-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65191855
1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103778774
1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 65197077
3-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 113262059
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
3-cyclopropyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115890681
1-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 65197436
1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 65197124
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81333722
1-(2,5-dimethylthiophen-3-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583978
N-[2-(cyclopropylmethoxy)ethyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 103782776

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine (CID 80600445) is 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine is Cc1nn(C)cc1C(C)NCC1CCCCS1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is LQEHNTFJHMEJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(13-9-16(3)15-11(13)2)14-8-12-6-4-5-7-17-12/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 253.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).