2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide

C14H17N3OS — CID 43290858

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCc1cc(C)n(CCOc2ccccc2C(N)=S)n1
InChIInChI=1S/C14H17N3OS/c1-10-9-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)14(15)19/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyNXNYNZVGAOVHMJ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide

2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290858) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43290858
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCc1cc(C)n(CCOc2ccccc2C(N)=S)n1
InChIInChI=1S/C14H17N3OS/c1-10-9-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)14(15)19/h3-6,9H,7-8H2,1-2H3,(H2,15,19)
InChIKeyNXNYNZVGAOVHMJ-UHFFFAOYSA-N
XLogP2.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
CID 62129736
2-[2-(4-methyl-6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 106548705
1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62449080
2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 55126969
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
CID 79872223
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-ethoxybenzamide
CID 35525612
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-nonoxybenzenecarbothioamide
CID 43129448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide (CID 43290858) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide is Cc1cc(C)n(CCOc2ccccc2C(N)=S)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is NXNYNZVGAOVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-9-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)14(15)19/h3-6,9H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).