4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

C15H19N4O4S- — CID 7933877

IUPAC4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C15H20N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3,(H2,17,18,24)/p-1/b16-9-
InChIKeyYEAHVDNGNCQGFO-SXGWCWSVSA-M
MW351.41 g/mol
LogP1.81
Rot. Bonds5

About 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7933877) has the molecular formula C15H19N4O4S- and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID7933877
Molecular FormulaC15H19N4O4S-
Molecular Weight351.41 g/mol
Exact Mass351.11
IUPAC Name4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C15H20N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3,(H2,17,18,24)/p-1/b16-9-
InChIKeyYEAHVDNGNCQGFO-SXGWCWSVSA-M
XLogP1.81
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8897093
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 136733261
1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 110530252
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate (CID 7933877) is 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N\NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is YEAHVDNGNCQGFO-SXGWCWSVSA-M. The full InChI is InChI=1S/C15H20N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3,(H2,17,18,24)/p-1/b16-9-.
What are the key properties of 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 351.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7933877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).