1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea

C15H12N6O4S — CID 6280519

IUPAC1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N\NC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N6O4S/c22-20(23)13-5-1-3-11(7-13)9-16-18-15(26)19-17-10-12-4-2-6-14(8-12)21(24)25/h1-10H,(H2,18,19,26)/b16-9-,17-10-
InChIKeyOBVRGSYPWFPNQE-CQRYCMKKSA-N
MW372.37 g/mol
LogP2.34
Rot. Bonds6

About 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 6280519) has the molecular formula C15H12N6O4S and a molecular weight of 372.37 g/mol. Its IUPAC name is 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID6280519
Molecular FormulaC15H12N6O4S
Molecular Weight372.37 g/mol
Exact Mass372.06
IUPAC Name1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N\NC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N6O4S/c22-20(23)13-5-1-3-11(7-13)9-16-18-15(26)19-17-10-12-4-2-6-14(8-12)21(24)25/h1-10H,(H2,18,19,26)/b16-9-,17-10-
InChIKeyOBVRGSYPWFPNQE-CQRYCMKKSA-N
XLogP2.34
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
CID 5218623
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea (CID 6280519) is 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1cccc(/C=N\NC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is OBVRGSYPWFPNQE-CQRYCMKKSA-N. The full InChI is InChI=1S/C15H12N6O4S/c22-20(23)13-5-1-3-11(7-13)9-16-18-15(26)19-17-10-12-4-2-6-14(8-12)21(24)25/h1-10H,(H2,18,19,26)/b16-9-,17-10-.
What are the key properties of 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 372.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6280519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).