methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate

C12H15N3O3S — CID 168535859

IUPACmethyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1C=NNC(N)=S
InChIInChI=1S/C12H15N3O3S/c1-3-18-10-6-8(11(16)17-2)4-5-9(10)7-14-15-12(13)19/h4-7H,3H2,1-2H3,(H3,13,15,19)
InChIKeyDVODKPUOROUULT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.04
Rot. Bonds5

About methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate

methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate (PubChem CID 168535859) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
PubChem CID168535859
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1C=NNC(N)=S
InChIInChI=1S/C12H15N3O3S/c1-3-18-10-6-8(11(16)17-2)4-5-9(10)7-14-15-12(13)19/h4-7H,3H2,1-2H3,(H3,13,15,19)
InChIKeyDVODKPUOROUULT-UHFFFAOYSA-N
XLogP1.04
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
CID 168535099
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148688
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate?
The IUPAC name of methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate (CID 168535859) is methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate.
What is the SMILES notation for methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate?
The canonical SMILES for methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate is CCOc1cc(C(=O)OC)ccc1C=NNC(N)=S.
What is the InChIKey of methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate?
The InChIKey is DVODKPUOROUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-18-10-6-8(11(16)17-2)4-5-9(10)7-14-15-12(13)19/h4-7H,3H2,1-2H3,(H3,13,15,19).
What are the key properties of methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate?
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate has a molecular weight of 281.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate is sourced from PubChem (CID 168535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).