ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate

C18H23N5O3S — CID 6220319

IUPACethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H23N5O3S/c1-5-26-15(24)11-12(2)20-21-18(27)19-16-13(3)22(4)23(17(16)25)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H2,19,21,27)/b20-12-
InChIKeyWWLBZZXYIJDQOV-NDENLUEZSA-N
MW389.48 g/mol
LogP2.10
Rot. Bonds6

About ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate

ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate (PubChem CID 6220319) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
PubChem CID6220319
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Nameethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H23N5O3S/c1-5-26-15(24)11-12(2)20-21-18(27)19-16-13(3)22(4)23(17(16)25)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H2,19,21,27)/b20-12-
InChIKeyWWLBZZXYIJDQOV-NDENLUEZSA-N
XLogP2.10
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 6047259
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 136690200
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate?
The IUPAC name of ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate (CID 6220319) is ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate?
The canonical SMILES for ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate is CCOC(=O)C/C(C)=N\NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate?
The InChIKey is WWLBZZXYIJDQOV-NDENLUEZSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-5-26-15(24)11-12(2)20-21-18(27)19-16-13(3)22(4)23(17(16)25)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H2,19,21,27)/b20-12-.
What are the key properties of ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate?
ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate has a molecular weight of 389.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylhydrazinylidene]butanoate is sourced from PubChem (CID 6220319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).