(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea

C9H11N5O2S — CID 15323464

IUPAC(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=C(\N)N[N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O2S/c1-6-2-4-7(5-3-6)11-9(17)12-8(10)13-14(15)16/h2-5H,1H3,(H4,10,11,12,13,17)
InChIKeyLUYCYNLLCOVBRL-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.79
Rot. Bonds2

About (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea

(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea (PubChem CID 15323464) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
PubChem CID15323464
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=C(\N)N[N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O2S/c1-6-2-4-7(5-3-6)11-9(17)12-8(10)13-14(15)16/h2-5H,1H3,(H4,10,11,12,13,17)
InChIKeyLUYCYNLLCOVBRL-UHFFFAOYSA-N
XLogP0.79
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
CID 11834742
2-fluoro-1-(4-methylphenyl)guanidine;nitric acid
CID 173196737
2-tert-butyl-1-(4-methylphenyl)guanidine
CID 62379997
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
2-[[amino-(4-methylanilino)methylidene]amino]-N-tert-butylacetamide
CID 111034564
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
CID 95240430
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-[amino-(4-methylanilino)methylidene]-2-ethylguanidine
CID 70233774
(1E)-1-[amino-(4-methylanilino)methylidene]-2-ethylguanidine
CID 45097615

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea?
The IUPAC name of (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea (CID 15323464) is (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea?
The canonical SMILES for (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)/N=C(\N)N[N+](=O)[O-])cc1.
What is the InChIKey of (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea?
The InChIKey is LUYCYNLLCOVBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6-2-4-7(5-3-6)11-9(17)12-8(10)13-14(15)16/h2-5H,1H3,(H4,10,11,12,13,17).
What are the key properties of (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea?
(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea has a molecular weight of 253.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 15323464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).