(4-nitro-2-sulfanylphenyl)thiourea

C7H7N3O2S2 — CID 169359136

IUPAC(4-nitro-2-sulfanylphenyl)thiourea
SMILESNC(=S)Nc1ccc([N+](=O)[O-])cc1S
InChIInChI=1S/C7H7N3O2S2/c8-7(14)9-5-2-1-4(10(11)12)3-6(5)13/h1-3,13H,(H3,8,9,14)
InChIKeyJZVFRTBEBVZVHT-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.54
Rot. Bonds2

About (4-nitro-2-sulfanylphenyl)thiourea

(4-nitro-2-sulfanylphenyl)thiourea (PubChem CID 169359136) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is (4-nitro-2-sulfanylphenyl)thiourea.

Molecular Properties

Compound Name(4-nitro-2-sulfanylphenyl)thiourea
PubChem CID169359136
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Name(4-nitro-2-sulfanylphenyl)thiourea
SMILESNC(=S)Nc1ccc([N+](=O)[O-])cc1S
InChIInChI=1S/C7H7N3O2S2/c8-7(14)9-5-2-1-4(10(11)12)3-6(5)13/h1-3,13H,(H3,8,9,14)
InChIKeyJZVFRTBEBVZVHT-UHFFFAOYSA-N
XLogP1.54
TPSA81.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-nitrophenyl)thiourea
CID 3723044
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
CID 168639913
(2,5-dibromo-4-nitrophenyl)thiourea
CID 87096125
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
(2-buta-1,3-diynyl-4-nitrophenyl)urea
CID 125480221
2-hydrazinyl-5-nitroaniline
CID 130769325
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-sulfanylphenyl)thiourea?
The IUPAC name of (4-nitro-2-sulfanylphenyl)thiourea (CID 169359136) is (4-nitro-2-sulfanylphenyl)thiourea.
What is the SMILES notation for (4-nitro-2-sulfanylphenyl)thiourea?
The canonical SMILES for (4-nitro-2-sulfanylphenyl)thiourea is NC(=S)Nc1ccc([N+](=O)[O-])cc1S.
What is the InChIKey of (4-nitro-2-sulfanylphenyl)thiourea?
The InChIKey is JZVFRTBEBVZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c8-7(14)9-5-2-1-4(10(11)12)3-6(5)13/h1-3,13H,(H3,8,9,14).
What are the key properties of (4-nitro-2-sulfanylphenyl)thiourea?
(4-nitro-2-sulfanylphenyl)thiourea has a molecular weight of 229.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-sulfanylphenyl)thiourea is sourced from PubChem (CID 169359136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).