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

C14H17N3OS2 — CID 761225

IUPACethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
SMILESCCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H17N3OS2/c1-4-20-14(19)15-12-10(2)16(3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,15,19)
InChIKeyRDKBXFLQARGTMS-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.93
Rot. Bonds3

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

ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate (PubChem CID 761225) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
PubChem CID761225
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Nameethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
SMILESCCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H17N3OS2/c1-4-20-14(19)15-12-10(2)16(3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,15,19)
InChIKeyRDKBXFLQARGTMS-UHFFFAOYSA-N
XLogP2.93
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-phenylthiourea
CID 23742225
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 23767033
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
CID 23820350

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The IUPAC name of ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate (CID 761225) is ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate.
What is the SMILES notation for ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The canonical SMILES for ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate is CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
The InChIKey is RDKBXFLQARGTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-4-20-14(19)15-12-10(2)16(3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,15,19).
What are the key properties of ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate?
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate has a molecular weight of 307.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate is sourced from PubChem (CID 761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).