[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea

C9H10N4O2S — CID 5391961

IUPAC[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O2S/c1-6(11-12-9(10)16)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H3,10,12,16)/b11-6-
InChIKeyNFJPLHYZNDOBTD-WDZFZDKYSA-N
MW238.27 g/mol
LogP1.15
Rot. Bonds3

About [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea

[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (PubChem CID 5391961) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
PubChem CID5391961
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O2S/c1-6(11-12-9(10)16)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H3,10,12,16)/b11-6-
InChIKeyNFJPLHYZNDOBTD-WDZFZDKYSA-N
XLogP1.15
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.15
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

N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
CID 73355257
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[(E)-1-(3-nitrophenyl)ethylideneamino]piperazine-1-carbothioamide
CID 71730714
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea (CID 5391961) is [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is C/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is NFJPLHYZNDOBTD-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-6(11-12-9(10)16)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H3,10,12,16)/b11-6-.
What are the key properties of [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea?
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 238.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 5391961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).