methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate

C15H20N4O4S — CID 9350338

IUPACmethyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O4S/c1-23-14(20)5-3-2-4-10-16-15(24)18-17-11-12-6-8-13(9-7-12)19(21)22/h6-9,11H,2-5,10H2,1H3,(H2,16,18,24)/b17-11-
InChIKeyCJCFMQBONKQDCK-BOPFTXTBSA-N
MW352.42 g/mol
LogP2.13
Rot. Bonds9

About methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350338) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID9350338
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Namemethyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O4S/c1-23-14(20)5-3-2-4-10-16-15(24)18-17-11-12-6-8-13(9-7-12)19(21)22/h6-9,11H,2-5,10H2,1H3,(H2,16,18,24)/b17-11-
InChIKeyCJCFMQBONKQDCK-BOPFTXTBSA-N
XLogP2.13
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6261423
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-propyloxamide
CID 5363154
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate (CID 9350338) is methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is CJCFMQBONKQDCK-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-23-14(20)5-3-2-4-10-16-15(24)18-17-11-12-6-8-13(9-7-12)19(21)22/h6-9,11H,2-5,10H2,1H3,(H2,16,18,24)/b17-11-.
What are the key properties of methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 352.42 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).