methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate

C17H16N4O5S — CID 168536200

IUPACmethyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1COc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C17H16N4O5S/c1-25-16(22)13-3-2-4-15(21(23)24)14(13)10-26-12-7-5-11(6-8-12)9-19-20-17(18)27/h2-9H,10H2,1H3,(H3,18,20,27)
InChIKeyNSBLFIBCGUSYAD-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate

methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate (PubChem CID 168536200) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate
PubChem CID168536200
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Namemethyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1COc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C17H16N4O5S/c1-25-16(22)13-3-2-4-15(21(23)24)14(13)10-26-12-7-5-11(6-8-12)9-19-20-17(18)27/h2-9H,10H2,1H3,(H3,18,20,27)
InChIKeyNSBLFIBCGUSYAD-UHFFFAOYSA-N
XLogP2.13
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 6877972
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126087188
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6036054
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate (CID 168536200) is methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate?
The InChIKey is NSBLFIBCGUSYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-25-16(22)13-3-2-4-15(21(23)24)14(13)10-26-12-7-5-11(6-8-12)9-19-20-17(18)27/h2-9H,10H2,1H3,(H3,18,20,27).
What are the key properties of methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate?
methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate has a molecular weight of 388.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate is sourced from PubChem (CID 168536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).