ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate

C12H20N4O2S — CID 64575628

IUPACethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H20N4O2S/c1-4-18-9(17)6-5-7-14-12-10(11(13)19)8(2)15-16(12)3/h14H,4-7H2,1-3H3,(H2,13,19)
InChIKeyLJWZKMSNSIDOJP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.12
Rot. Bonds7

About ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate

ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate (PubChem CID 64575628) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
PubChem CID64575628
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H20N4O2S/c1-4-18-9(17)6-5-7-14-12-10(11(13)19)8(2)15-16(12)3/h14H,4-7H2,1-3H3,(H2,13,19)
InChIKeyLJWZKMSNSIDOJP-UHFFFAOYSA-N
XLogP1.12
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate (CID 64575628) is ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate is CCOC(=O)CCCNc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate?
The InChIKey is LJWZKMSNSIDOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-18-9(17)6-5-7-14-12-10(11(13)19)8(2)15-16(12)3/h14H,4-7H2,1-3H3,(H2,13,19).
What are the key properties of ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate?
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate has a molecular weight of 284.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate is sourced from PubChem (CID 64575628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).