tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate

C15H25N5O2S — CID 158134564

IUPACtert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate
SMILESCc1cc(C)n(C(N)=NC(=S)NCCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H25N5O2S/c1-10-9-11(2)20(19-10)13(16)18-14(23)17-8-6-7-12(21)22-15(3,4)5/h9H,6-8H2,1-5H3,(H3,16,17,18,23)
InChIKeyFTEPGMZJYJLLEZ-UHFFFAOYSA-N
MW339.47 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate

tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate (PubChem CID 158134564) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate
PubChem CID158134564
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Nametert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate
SMILESCc1cc(C)n(C(N)=NC(=S)NCCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H25N5O2S/c1-10-9-11(2)20(19-10)13(16)18-14(23)17-8-6-7-12(21)22-15(3,4)5/h9H,6-8H2,1-5H3,(H3,16,17,18,23)
InChIKeyFTEPGMZJYJLLEZ-UHFFFAOYSA-N
XLogP1.66
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 98041920
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
3,5-dimethylpyrazole-1-carbothioamide
CID 706477
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
ditert-butyl pentanedioate
CID 3016405
2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 114536914
tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate
CID 58554118
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
N'-[(Z)-1-aminopropylideneamino]-3,5-dimethylpyrazole-1-carboximidamide
CID 145003152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate?
The IUPAC name of tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate (CID 158134564) is tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate?
The canonical SMILES for tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate is Cc1cc(C)n(C(N)=NC(=S)NCCCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate?
The InChIKey is FTEPGMZJYJLLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-10-9-11(2)20(19-10)13(16)18-14(23)17-8-6-7-12(21)22-15(3,4)5/h9H,6-8H2,1-5H3,(H3,16,17,18,23).
What are the key properties of tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate?
tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate has a molecular weight of 339.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-(3,5-dimethylpyrazol-1-yl)methylidene]carbamothioylamino]butanoate is sourced from PubChem (CID 158134564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).