4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide

C14H17N3OS — CID 81303476

IUPAC4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19)
InChIKeyXWICZIZFYBKYTH-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.44
Rot. Bonds3

About 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide

4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 81303476) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
PubChem CID81303476
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19)
InChIKeyXWICZIZFYBKYTH-UHFFFAOYSA-N
XLogP2.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide (CID 81303476) is 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide is COc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1.
What is the InChIKey of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is XWICZIZFYBKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19).
What are the key properties of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).