methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate

C19H21N3O4S — CID 168536255

IUPACmethyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C=NNC(N)=S)cc2)cc1
InChIInChI=1S/C19H21N3O4S/c1-24-18(23)15-5-9-17(10-6-15)26-12-2-11-25-16-7-3-14(4-8-16)13-21-22-19(20)27/h3-10,13H,2,11-12H2,1H3,(H3,20,22,27)
InChIKeyXDFFGICFNURFRI-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.49
Rot. Bonds9

About methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate

methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate (PubChem CID 168536255) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
PubChem CID168536255
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C=NNC(N)=S)cc2)cc1
InChIInChI=1S/C19H21N3O4S/c1-24-18(23)15-5-9-17(10-6-15)26-12-2-11-25-16-7-3-14(4-8-16)13-21-22-19(20)27/h3-10,13H,2,11-12H2,1H3,(H3,20,22,27)
InChIKeyXDFFGICFNURFRI-UHFFFAOYSA-N
XLogP2.49
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 6877972
methyl 4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 2303785
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
methyl 4-[[[2-(4-iodophenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 1381755
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate (CID 168536255) is methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate is COC(=O)c1ccc(OCCCOc2ccc(C=NNC(N)=S)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate?
The InChIKey is XDFFGICFNURFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-24-18(23)15-5-9-17(10-6-15)26-12-2-11-25-16-7-3-14(4-8-16)13-21-22-19(20)27/h3-10,13H,2,11-12H2,1H3,(H3,20,22,27).
What are the key properties of methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate?
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate is sourced from PubChem (CID 168536255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).