N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

C14H25N3S2 — CID 79965376

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1C)C1CSCCS1
InChIInChI=1S/C14H25N3S2/c1-4-5-15-13(14-10-18-6-7-19-14)9-12-8-11(2)16-17(12)3/h8,13-15H,4-7,9-10H2,1-3H3
InChIKeyMZRWMYGBOSHLOK-UHFFFAOYSA-N
MW299.51 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 79965376) has the molecular formula C14H25N3S2 and a molecular weight of 299.51 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID79965376
Molecular FormulaC14H25N3S2
Molecular Weight299.51 g/mol
Exact Mass299.15
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1C)C1CSCCS1
InChIInChI=1S/C14H25N3S2/c1-4-5-15-13(14-10-18-6-7-19-14)9-12-8-11(2)16-17(12)3/h8,13-15H,4-7,9-10H2,1-3H3
InChIKeyMZRWMYGBOSHLOK-UHFFFAOYSA-N
XLogP2.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050245
1-(1,4-dithian-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 79965484
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961284
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627877
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388091
1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 114530528
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963875

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (CID 79965376) is N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(C)nn1C)C1CSCCS1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is MZRWMYGBOSHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2/c1-4-5-15-13(14-10-18-6-7-19-14)9-12-8-11(2)16-17(12)3/h8,13-15H,4-7,9-10H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 299.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79965376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).