1-(4-nitrophenyl)ethylidenethiourea

C9H9N3O2S — CID 174528048

IUPAC1-(4-nitrophenyl)ethylidenethiourea
SMILESCC(=NC(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O2S/c1-6(11-9(10)15)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3,(H2,10,15)
InChIKeyWTHZVKRRPLQKEG-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.65
Rot. Bonds2

About 1-(4-nitrophenyl)ethylidenethiourea

1-(4-nitrophenyl)ethylidenethiourea (PubChem CID 174528048) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethylidenethiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethylidenethiourea
PubChem CID174528048
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-(4-nitrophenyl)ethylidenethiourea
SMILESCC(=NC(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O2S/c1-6(11-9(10)15)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3,(H2,10,15)
InChIKeyWTHZVKRRPLQKEG-UHFFFAOYSA-N
XLogP1.65
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-amino-3-[1-(4-nitrophenyl)ethylideneamino]but-2-enedinitrile
CID 173460820
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
N-tert-butyl-4-nitrobenzenecarbothioamide
CID 19003244
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
CID 136646647
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)ethylidenethiourea?
The IUPAC name of 1-(4-nitrophenyl)ethylidenethiourea (CID 174528048) is 1-(4-nitrophenyl)ethylidenethiourea.
What is the SMILES notation for 1-(4-nitrophenyl)ethylidenethiourea?
The canonical SMILES for 1-(4-nitrophenyl)ethylidenethiourea is CC(=NC(N)=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethylidenethiourea?
The InChIKey is WTHZVKRRPLQKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6(11-9(10)15)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3,(H2,10,15).
What are the key properties of 1-(4-nitrophenyl)ethylidenethiourea?
1-(4-nitrophenyl)ethylidenethiourea has a molecular weight of 223.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethylidenethiourea is sourced from PubChem (CID 174528048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).