[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea

C14H12N4O2S — CID 3633484

IUPAC[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O2S/c15-14(21)17-16-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)18(19)20/h1-9H,(H3,15,17,21)
InChIKeyLMPGVFZOPLIOLX-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.18
Rot. Bonds4

About [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea

[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea (PubChem CID 3633484) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
PubChem CID3633484
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O2S/c15-14(21)17-16-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)18(19)20/h1-9H,(H3,15,17,21)
InChIKeyLMPGVFZOPLIOLX-UHFFFAOYSA-N
XLogP2.18
TPSA93.55 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 ≤ 52.18
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

[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
[(Z)-[(2-amino-5-nitrophenyl)-phenylmethylidene]amino]urea
CID 6534403
N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]-4-nitrobenzenesulfonamide
CID 155512762
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
CID 73355257
ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine
CID 90942332
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea (CID 3633484) is [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is LMPGVFZOPLIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-14(21)17-16-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)18(19)20/h1-9H,(H3,15,17,21).
What are the key properties of [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea?
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 300.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-nitrophenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 3633484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).