N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide

C14H16N4OS — CID 66129045

IUPACN-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-9-8-12(18(3)16-9)14(19)17(2)11-6-4-10(5-7-11)13(15)20/h4-8H,1-3H3,(H2,15,20)
InChIKeyMHXXKWNJHPHXCA-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.64
Rot. Bonds3

About N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide

N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide (PubChem CID 66129045) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide
PubChem CID66129045
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-9-8-12(18(3)16-9)14(19)17(2)11-6-4-10(5-7-11)13(15)20/h4-8H,1-3H3,(H2,15,20)
InChIKeyMHXXKWNJHPHXCA-UHFFFAOYSA-N
XLogP1.64
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.64
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 N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide (CID 66129045) is N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(C)c2ccc(C(N)=S)cc2)n(C)n1.
What is the InChIKey of N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide?
The InChIKey is MHXXKWNJHPHXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-8-12(18(3)16-9)14(19)17(2)11-6-4-10(5-7-11)13(15)20/h4-8H,1-3H3,(H2,15,20).
What are the key properties of N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide?
N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-N,2,5-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 66129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).