1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea

C15H12N4O4S — CID 6175262

IUPAC1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)Nc1ccccc1)OCO2
InChIInChI=1S/C15H12N4O4S/c20-19(21)12-7-14-13(22-9-23-14)6-10(12)8-16-18-15(24)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,24)/b16-8-
InChIKeyYIEORBKFLINUGI-PXNMLYILSA-N
MW344.35 g/mol
LogP2.64
Rot. Bonds4

About 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea

1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea (PubChem CID 6175262) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
PubChem CID6175262
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)Nc1ccccc1)OCO2
InChIInChI=1S/C15H12N4O4S/c20-19(21)12-7-14-13(22-9-23-14)6-10(12)8-16-18-15(24)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,24)/b16-8-
InChIKeyYIEORBKFLINUGI-PXNMLYILSA-N
XLogP2.64
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.64
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

2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832948
trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6555904
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea (CID 6175262) is 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea is O=[N+]([O-])c1cc2c(cc1/C=N\NC(=S)Nc1ccccc1)OCO2.
What is the InChIKey of 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is YIEORBKFLINUGI-PXNMLYILSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-19(21)12-7-14-13(22-9-23-14)6-10(12)8-16-18-15(24)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,24)/b16-8-.
What are the key properties of 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea?
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 344.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6175262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).