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

C8H8ClN5O2S — CID 28775281

IUPAC1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea
SMILESNC(=NC(=S)Nc1ccc(Cl)cc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8ClN5O2S/c9-5-1-3-6(4-2-5)11-8(17)12-7(10)13-14(15)16/h1-4H,(H4,10,11,12,13,17)
InChIKeyRGNQRJOCGKIULI-UHFFFAOYSA-N
MW273.71 g/mol
LogP1.13
Rot. Bonds2

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

1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea (PubChem CID 28775281) has the molecular formula C8H8ClN5O2S and a molecular weight of 273.71 g/mol. Its IUPAC name is 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea
PubChem CID28775281
Molecular FormulaC8H8ClN5O2S
Molecular Weight273.71 g/mol
Exact Mass273.01
IUPAC Name1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea
SMILESNC(=NC(=S)Nc1ccc(Cl)cc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8ClN5O2S/c9-5-1-3-6(4-2-5)11-8(17)12-7(10)13-14(15)16/h1-4H,(H4,10,11,12,13,17)
InChIKeyRGNQRJOCGKIULI-UHFFFAOYSA-N
XLogP1.13
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 51.13
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'}

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Related Compounds

(1E)-1-[amino(nitramido)methylidene]-3-(4-methylphenyl)thiourea
CID 15323464
(1E)-1-[amino-(2-cyclohexylidenehydrazinyl)methylidene]-3-(4-chlorophenyl)thiourea
CID 46933857
(1E)-1-[amino(nitramido)methylidene]-2,3-bis(4-methylphenyl)guanidine
CID 11834742
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 70500438
1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
CID 5140663
1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
CID 10826971
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
2-amino-N-(4-chlorophenyl)-2-hydroxyiminoacetamide
CID 6846906

Frequently Asked Questions

What is the IUPAC name of 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea (CID 28775281) is 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea is NC(=NC(=S)Nc1ccc(Cl)cc1)N[N+](=O)[O-].
What is the InChIKey of 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea?
The InChIKey is RGNQRJOCGKIULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O2S/c9-5-1-3-6(4-2-5)11-8(17)12-7(10)13-14(15)16/h1-4H,(H4,10,11,12,13,17).
What are the key properties of 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea?
1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea has a molecular weight of 273.71 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(nitramido)methylidene]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 28775281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).