N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide

C18H17N3S — CID 10494954

IUPACN,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide
SMILESCNC(=S)c1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-13-16(18(22)19-2)17(14-9-5-3-6-10-14)21(20-13)15-11-7-4-8-12-15/h3-12H,1-2H3,(H,19,22)
InChIKeyHXXHWTXVQSFYOI-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.74
Rot. Bonds3

About N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide

N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide (PubChem CID 10494954) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide.

Molecular Properties

Compound NameN,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide
PubChem CID10494954
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC NameN,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide
SMILESCNC(=S)c1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-13-16(18(22)19-2)17(14-9-5-3-6-10-14)21(20-13)15-11-7-4-8-12-15/h3-12H,1-2H3,(H,19,22)
InChIKeyHXXHWTXVQSFYOI-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide?
The IUPAC name of N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide (CID 10494954) is N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide.
What is the SMILES notation for N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide?
The canonical SMILES for N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide is CNC(=S)c1c(C)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide?
The InChIKey is HXXHWTXVQSFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-13-16(18(22)19-2)17(14-9-5-3-6-10-14)21(20-13)15-11-7-4-8-12-15/h3-12H,1-2H3,(H,19,22).
What are the key properties of N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide?
N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide has a molecular weight of 307.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide is sourced from PubChem (CID 10494954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).