S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate

C17H22N4O2S — CID 172839902

IUPACS-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate
SMILESC=CCSC(=O)Nn1c(N)c(-c2ccccc2C)c(=O)n1C(C)C
InChIInChI=1S/C17H22N4O2S/c1-5-10-24-17(23)19-21-15(18)14(16(22)20(21)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3,(H,19,23)
InChIKeyWQQGMMNQFVONCI-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.37
Rot. Bonds5

About S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate

S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate (PubChem CID 172839902) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate.

Molecular Properties

Compound NameS-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate
PubChem CID172839902
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameS-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate
SMILESC=CCSC(=O)Nn1c(N)c(-c2ccccc2C)c(=O)n1C(C)C
InChIInChI=1S/C17H22N4O2S/c1-5-10-24-17(23)19-21-15(18)14(16(22)20(21)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3,(H,19,23)
InChIKeyWQQGMMNQFVONCI-UHFFFAOYSA-N
XLogP3.37
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate?
The IUPAC name of S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate (CID 172839902) is S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate.
What is the SMILES notation for S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate?
The canonical SMILES for S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate is C=CCSC(=O)Nn1c(N)c(-c2ccccc2C)c(=O)n1C(C)C.
What is the InChIKey of S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate?
The InChIKey is WQQGMMNQFVONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-10-24-17(23)19-21-15(18)14(16(22)20(21)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3,(H,19,23).
What are the key properties of S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate?
S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate has a molecular weight of 346.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl N-[5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazol-1-yl]carbamothioate is sourced from PubChem (CID 172839902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).