[(3-nitrophenyl)methylideneamino]carbamodithioic acid

C8H7N3O2S2 — CID 1275156

IUPAC[(3-nitrophenyl)methylideneamino]carbamodithioic acid
SMILESO=[N+]([O-])c1cccc(C=NNC(=S)S)c1
InChIInChI=1S/C8H7N3O2S2/c12-11(13)7-3-1-2-6(4-7)5-9-10-8(14)15/h1-5H,(H2,10,14,15)
InChIKeyZTRAPDHJWXTTCH-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.73
Rot. Bonds3

About [(3-nitrophenyl)methylideneamino]carbamodithioic acid

[(3-nitrophenyl)methylideneamino]carbamodithioic acid (PubChem CID 1275156) has the molecular formula C8H7N3O2S2 and a molecular weight of 241.30 g/mol. Its IUPAC name is [(3-nitrophenyl)methylideneamino]carbamodithioic acid.

Molecular Properties

Compound Name[(3-nitrophenyl)methylideneamino]carbamodithioic acid
PubChem CID1275156
Molecular FormulaC8H7N3O2S2
Molecular Weight241.30 g/mol
Exact Mass241.00
IUPAC Name[(3-nitrophenyl)methylideneamino]carbamodithioic acid
SMILESO=[N+]([O-])c1cccc(C=NNC(=S)S)c1
InChIInChI=1S/C8H7N3O2S2/c12-11(13)7-3-1-2-6(4-7)5-9-10-8(14)15/h1-5H,(H2,10,14,15)
InChIKeyZTRAPDHJWXTTCH-UHFFFAOYSA-N
XLogP1.73
TPSA67.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758

Frequently Asked Questions

What is the IUPAC name of [(3-nitrophenyl)methylideneamino]carbamodithioic acid?
The IUPAC name of [(3-nitrophenyl)methylideneamino]carbamodithioic acid (CID 1275156) is [(3-nitrophenyl)methylideneamino]carbamodithioic acid.
What is the SMILES notation for [(3-nitrophenyl)methylideneamino]carbamodithioic acid?
The canonical SMILES for [(3-nitrophenyl)methylideneamino]carbamodithioic acid is O=[N+]([O-])c1cccc(C=NNC(=S)S)c1.
What is the InChIKey of [(3-nitrophenyl)methylideneamino]carbamodithioic acid?
The InChIKey is ZTRAPDHJWXTTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S2/c12-11(13)7-3-1-2-6(4-7)5-9-10-8(14)15/h1-5H,(H2,10,14,15).
What are the key properties of [(3-nitrophenyl)methylideneamino]carbamodithioic acid?
[(3-nitrophenyl)methylideneamino]carbamodithioic acid has a molecular weight of 241.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitrophenyl)methylideneamino]carbamodithioic acid is sourced from PubChem (CID 1275156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).