1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea

C14H12N4O2S — CID 6864430

IUPAC1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12N4O2S/c19-18(20)13-8-6-11(7-9-13)10-15-17-14(21)16-12-4-2-1-3-5-12/h1-10H,(H2,16,17,21)/b15-10+
InChIKeyOFVNKRMADPFPSJ-XNTDXEJSSA-N
MW300.34 g/mol
LogP2.92
Rot. Bonds4

About 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea (PubChem CID 6864430) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
PubChem CID6864430
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12N4O2S/c19-18(20)13-8-6-11(7-9-13)10-15-17-14(21)16-12-4-2-1-3-5-12/h1-10H,(H2,16,17,21)/b15-10+
InChIKeyOFVNKRMADPFPSJ-XNTDXEJSSA-N
XLogP2.92
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.92
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'}

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Related Compounds

1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
CID 137244886
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
2-anilino-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19579212
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea (CID 6864430) is 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea is O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is OFVNKRMADPFPSJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-18(20)13-8-6-11(7-9-13)10-15-17-14(21)16-12-4-2-1-3-5-12/h1-10H,(H2,16,17,21)/b15-10+.
What are the key properties of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 300.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6864430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).