prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate

C15H17N3OS2 — CID 2140182

IUPACprop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
SMILESC=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H17N3OS2/c1-4-10-21-15(20)16-13-11(2)17(3)18(14(13)19)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,20)
InChIKeyUACZGXAQEPKXKH-UHFFFAOYSA-N
MW319.46 g/mol
LogP3.10
Rot. Bonds4

About prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate

prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate (PubChem CID 2140182) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
PubChem CID2140182
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Nameprop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
SMILESC=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H17N3OS2/c1-4-10-21-15(20)16-13-11(2)17(3)18(14(13)19)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,20)
InChIKeyUACZGXAQEPKXKH-UHFFFAOYSA-N
XLogP3.10
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aminopyrine
CID 6009
Methylaminoantipyrine
CID 10618
4-Aminoantipyrine
CID 2151
Ramifenazone
CID 5037
4-Acetylaminoantipyrine
CID 65743
4-(Formylamino)antipyrine
CID 72666
Ramifenazone hydrochloride
CID 83592
4-Aminoantipyrine hydrochloride
CID 72639
2-Butenenitrile, 3-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-ylamino)-
CID 5364915
1,5-dimethyl-4-[[(E)-4-oxopent-2-en-2-yl]amino]-2-phenylpyrazol-3-one
CID 5532983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135532255
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ethanesulfonamide
CID 692885

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The IUPAC name of prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate (CID 2140182) is prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate.
What is the SMILES notation for prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The canonical SMILES for prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate is C=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The InChIKey is UACZGXAQEPKXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-4-10-21-15(20)16-13-11(2)17(3)18(14(13)19)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,20).
What are the key properties of prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate has a molecular weight of 319.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate is sourced from PubChem (CID 2140182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).