N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine

C14H25N3S — CID 115726639

IUPACN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine
SMILESCCn1nc(C)c(C(C)NC2CCCSC2)c1C
InChIInChI=1S/C14H25N3S/c1-5-17-12(4)14(11(3)16-17)10(2)15-13-7-6-8-18-9-13/h10,13,15H,5-9H2,1-4H3
InChIKeyLISQPRKNQYUJMW-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.07
Rot. Bonds4

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

N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine (PubChem CID 115726639) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine
PubChem CID115726639
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine
SMILESCCn1nc(C)c(C(C)NC2CCCSC2)c1C
InChIInChI=1S/C14H25N3S/c1-5-17-12(4)14(11(3)16-17)10(2)15-13-7-6-8-18-9-13/h10,13,15H,5-9H2,1-4H3
InChIKeyLISQPRKNQYUJMW-UHFFFAOYSA-N
XLogP3.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine (CID 115726639) is N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine is CCn1nc(C)c(C(C)NC2CCCSC2)c1C.
What is the InChIKey of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine?
The InChIKey is LISQPRKNQYUJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-5-17-12(4)14(11(3)16-17)10(2)15-13-7-6-8-18-9-13/h10,13,15H,5-9H2,1-4H3.
What are the key properties of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine?
N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine has a molecular weight of 267.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thian-3-amine is sourced from PubChem (CID 115726639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).