1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea

C16H16N4O2S — CID 789048

IUPAC1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O2S/c1-11-6-8-14(9-7-11)17-16(23)19-18-12(2)13-4-3-5-15(10-13)20(21)22/h3-10H,1-2H3,(H2,17,19,23)
InChIKeyDQUVEZVIGCRRGK-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.61
Rot. Bonds4

About 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea

1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea (PubChem CID 789048) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
PubChem CID789048
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O2S/c1-11-6-8-14(9-7-11)17-16(23)19-18-12(2)13-4-3-5-15(10-13)20(21)22/h3-10H,1-2H3,(H2,17,19,23)
InChIKeyDQUVEZVIGCRRGK-UHFFFAOYSA-N
XLogP3.61
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.61
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-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea (CID 789048) is 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea is CC(=NNC(=S)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is DQUVEZVIGCRRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-6-8-14(9-7-11)17-16(23)19-18-12(2)13-4-3-5-15(10-13)20(21)22/h3-10H,1-2H3,(H2,17,19,23).
What are the key properties of 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea?
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 328.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 789048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).