[(2-nitrobenzoyl)amino]thiourea

C8H8N4O3S — CID 65216747

IUPAC[(2-nitrobenzoyl)amino]thiourea
SMILESNC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N4O3S/c9-8(16)11-10-7(13)5-3-1-2-4-6(5)12(14)15/h1-4H,(H,10,13)(H3,9,11,16)
InChIKeyMTDYLNWLRIEYBR-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.07
Rot. Bonds2

About [(2-nitrobenzoyl)amino]thiourea

[(2-nitrobenzoyl)amino]thiourea (PubChem CID 65216747) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is [(2-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name[(2-nitrobenzoyl)amino]thiourea
PubChem CID65216747
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name[(2-nitrobenzoyl)amino]thiourea
SMILESNC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N4O3S/c9-8(16)11-10-7(13)5-3-1-2-4-6(5)12(14)15/h1-4H,(H,10,13)(H3,9,11,16)
InChIKeyMTDYLNWLRIEYBR-UHFFFAOYSA-N
XLogP0.07
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.07
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'}

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Related Compounds

[(2-nitrobenzoyl)amino]urea
CID 61061190
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
2-[(carbamothioylamino)carbamoyl]benzamide
CID 15536924
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
N'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
5-bromo-N'-(2-nitrobenzoyl)furan-2-carbohydrazide
CID 5121277
N'-(3-iodobenzoyl)-2-nitrobenzohydrazide
CID 3544369

Frequently Asked Questions

What is the IUPAC name of [(2-nitrobenzoyl)amino]thiourea?
The IUPAC name of [(2-nitrobenzoyl)amino]thiourea (CID 65216747) is [(2-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for [(2-nitrobenzoyl)amino]thiourea?
The canonical SMILES for [(2-nitrobenzoyl)amino]thiourea is NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2-nitrobenzoyl)amino]thiourea?
The InChIKey is MTDYLNWLRIEYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c9-8(16)11-10-7(13)5-3-1-2-4-6(5)12(14)15/h1-4H,(H,10,13)(H3,9,11,16).
What are the key properties of [(2-nitrobenzoyl)amino]thiourea?
[(2-nitrobenzoyl)amino]thiourea has a molecular weight of 240.24 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 65216747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).