tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate

C13H17N3O3S — CID 168535840

IUPACtert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(O)c(C=NNC(N)=S)c1
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)19-11(18)8-4-5-10(17)9(6-8)7-15-16-12(14)20/h4-7,17H,1-3H3,(H3,14,16,20)
InChIKeyPYDCHVDHVJHUCU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate

tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate (PubChem CID 168535840) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
PubChem CID168535840
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nametert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(O)c(C=NNC(N)=S)c1
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)19-11(18)8-4-5-10(17)9(6-8)7-15-16-12(14)20/h4-7,17H,1-3H3,(H3,14,16,20)
InChIKeyPYDCHVDHVJHUCU-UHFFFAOYSA-N
XLogP1.51
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
CID 168533667
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]thiourea
CID 136657265
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
[[5-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]thiourea
CID 135990550
[[2-hydroxy-5-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 136598454
[(2,5-dihydroxyphenyl)methylideneamino]urea
CID 5052012
tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
CID 168535351
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate?
The IUPAC name of tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate (CID 168535840) is tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate.
What is the SMILES notation for tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate?
The canonical SMILES for tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate is CC(C)(C)OC(=O)c1ccc(O)c(C=NNC(N)=S)c1.
What is the InChIKey of tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate?
The InChIKey is PYDCHVDHVJHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2,3)19-11(18)8-4-5-10(17)9(6-8)7-15-16-12(14)20/h4-7,17H,1-3H3,(H3,14,16,20).
What are the key properties of tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate?
tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate has a molecular weight of 295.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate is sourced from PubChem (CID 168535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).