[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea

C10H8N4O2S2 — CID 3034243

IUPAC[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea
SMILESNC(=S)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H8N4O2S2/c11-9(17)13-10-12-5-8(18-10)6-1-3-7(4-2-6)14(15)16/h1-5H,(H3,11,12,13,17)
InChIKeyFSSQCFNZJODDJL-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds3

About [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea

[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 3034243) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea
PubChem CID3034243
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea
SMILESNC(=S)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H8N4O2S2/c11-9(17)13-10-12-5-8(18-10)6-1-3-7(4-2-6)14(15)16/h1-5H,(H3,11,12,13,17)
InChIKeyFSSQCFNZJODDJL-UHFFFAOYSA-N
XLogP2.37
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,5-Diphenyl-1,3-thiazol-2-amine
CID 619921
Thiourea, N-(2-(2-nitrophenyl)ethyl)-N'-2-thiazolyl-
CID 3001169
2-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 2726122
5-[(3-Nitrophenyl)methyl]-1,3-thiazol-2-amine
CID 691969
2-Chloro-5-(2-nitrophenethyl)-1,3-thiazole
CID 1472892
4-methyl-N-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 162648850
N-[5-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21914901
N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54584978
(2E,5E)-5-[(4-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 135783299
2-(4-Nitrobenzylideneamino)thiazole
CID 9579381
5-[(4-Nitrophenyl)methyl]-1,3-thiazol-2-amine
CID 22667756
N-benzyl-5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54583022

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea (CID 3034243) is [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea is NC(=S)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is FSSQCFNZJODDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c11-9(17)13-10-12-5-8(18-10)6-1-3-7(4-2-6)14(15)16/h1-5H,(H3,11,12,13,17).
What are the key properties of [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
[5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 280.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 3034243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).