[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate

C12H9N5O6S — CID 169132534

IUPAC[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
SMILESN/C(=N/OC(=O)Nc1ccc([N+](=O)[O-])cc1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N5O6S/c13-11(7-5-10(17(21)22)24-6-7)15-23-12(18)14-8-1-3-9(4-2-8)16(19)20/h1-6H,(H2,13,15)(H,14,18)
InChIKeyPAJBCBYLCDIWLY-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.43
Rot. Bonds5

About [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate

[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate (PubChem CID 169132534) has the molecular formula C12H9N5O6S and a molecular weight of 351.30 g/mol. Its IUPAC name is [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
PubChem CID169132534
Molecular FormulaC12H9N5O6S
Molecular Weight351.30 g/mol
Exact Mass351.03
IUPAC Name[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
SMILESN/C(=N/OC(=O)Nc1ccc([N+](=O)[O-])cc1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N5O6S/c13-11(7-5-10(17(21)22)24-6-7)15-23-12(18)14-8-1-3-9(4-2-8)16(19)20/h1-6H,(H2,13,15)(H,14,18)
InChIKeyPAJBCBYLCDIWLY-UHFFFAOYSA-N
XLogP2.43
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
CID 2740097
carbamoyl 5-nitrothiophene-3-carboxylate
CID 175003959
N-naphthalen-2-yl-5-nitrothiophene-3-carboxamide
CID 78885714
5-nitrothiophene-3-carboxylate
CID 6975462
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate (CID 169132534) is [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate is N/C(=N/OC(=O)Nc1ccc([N+](=O)[O-])cc1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate?
The InChIKey is PAJBCBYLCDIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O6S/c13-11(7-5-10(17(21)22)24-6-7)15-23-12(18)14-8-1-3-9(4-2-8)16(19)20/h1-6H,(H2,13,15)(H,14,18).
What are the key properties of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate?
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate has a molecular weight of 351.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 169132534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).