methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate

C14H15N5O3S — CID 168535752

IUPACmethyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccccc2C=NNC(N)=S)n1
InChIInChI=1S/C14H15N5O3S/c1-21-13(20)11-6-7-19(18-11)9-22-12-5-3-2-4-10(12)8-16-17-14(15)23/h2-8H,9H2,1H3,(H3,15,17,23)
InChIKeyZNPZEHZNICHDEN-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.87
Rot. Bonds6

About methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate

methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate (PubChem CID 168535752) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate
PubChem CID168535752
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Namemethyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccccc2C=NNC(N)=S)n1
InChIInChI=1S/C14H15N5O3S/c1-21-13(20)11-6-7-19(18-11)9-22-12-5-3-2-4-10(12)8-16-17-14(15)23/h2-8H,9H2,1H3,(H3,15,17,23)
InChIKeyZNPZEHZNICHDEN-UHFFFAOYSA-N
XLogP0.87
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.87
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

methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
CID 168535446
methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate
CID 168536064
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424345
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate (CID 168535752) is methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(COc2ccccc2C=NNC(N)=S)n1.
What is the InChIKey of methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate?
The InChIKey is ZNPZEHZNICHDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-21-13(20)11-6-7-19(18-11)9-22-12-5-3-2-4-10(12)8-16-17-14(15)23/h2-8H,9H2,1H3,(H3,15,17,23).
What are the key properties of methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate?
methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 168535752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).