[(3,4-dinitrophenyl)methylideneamino]thiourea

C8H7N5O4S — CID 168536343

IUPAC[(3,4-dinitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O4S/c9-8(18)11-10-4-5-1-2-6(12(14)15)7(3-5)13(16)17/h1-4H,(H3,9,11,18)
InChIKeyCLNURCJDLAPFOO-UHFFFAOYSA-N
MW269.24 g/mol
LogP0.67
Rot. Bonds4

About [(3,4-dinitrophenyl)methylideneamino]thiourea

[(3,4-dinitrophenyl)methylideneamino]thiourea (PubChem CID 168536343) has the molecular formula C8H7N5O4S and a molecular weight of 269.24 g/mol. Its IUPAC name is [(3,4-dinitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,4-dinitrophenyl)methylideneamino]thiourea
PubChem CID168536343
Molecular FormulaC8H7N5O4S
Molecular Weight269.24 g/mol
Exact Mass269.02
IUPAC Name[(3,4-dinitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O4S/c9-8(18)11-10-4-5-1-2-6(12(14)15)7(3-5)13(16)17/h1-4H,(H3,9,11,18)
InChIKeyCLNURCJDLAPFOO-UHFFFAOYSA-N
XLogP0.67
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 50.67
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

[(3,4-dinitrophenyl)methylideneamino]urea
CID 168533904
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163

Frequently Asked Questions

What is the IUPAC name of [(3,4-dinitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(3,4-dinitrophenyl)methylideneamino]thiourea (CID 168536343) is [(3,4-dinitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,4-dinitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,4-dinitrophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [(3,4-dinitrophenyl)methylideneamino]thiourea?
The InChIKey is CLNURCJDLAPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4S/c9-8(18)11-10-4-5-1-2-6(12(14)15)7(3-5)13(16)17/h1-4H,(H3,9,11,18).
What are the key properties of [(3,4-dinitrophenyl)methylideneamino]thiourea?
[(3,4-dinitrophenyl)methylideneamino]thiourea has a molecular weight of 269.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dinitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).