ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate

C21H28N4O3S — CID 9271905

IUPACethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C21H28N4O3S/c1-6-28-20(27)18-11-14(4)25(15(18)5)12-19(26)23-24-21(29)22-17-9-7-16(8-10-17)13(2)3/h7-11,13H,6,12H2,1-5H3,(H,23,26)(H2,22,24,29)
InChIKeyXPQRFBRQJOOINP-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate (PubChem CID 9271905) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
PubChem CID9271905
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C21H28N4O3S/c1-6-28-20(27)18-11-14(4)25(15(18)5)12-19(26)23-24-21(29)22-17-9-7-16(8-10-17)13(2)3/h7-11,13H,6,12H2,1-5H3,(H,23,26)(H2,22,24,29)
InChIKeyXPQRFBRQJOOINP-UHFFFAOYSA-N
XLogP3.42
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9327528
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
ethyl 1-[2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]anilino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46584608
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9033538
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate (CID 9271905) is ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate?
The InChIKey is XPQRFBRQJOOINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-6-28-20(27)18-11-14(4)25(15(18)5)12-19(26)23-24-21(29)22-17-9-7-16(8-10-17)13(2)3/h7-11,13H,6,12H2,1-5H3,(H,23,26)(H2,22,24,29).
What are the key properties of ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 9271905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).