[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea

C7H7ClN4O4S2 — CID 65214693

IUPAC[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
SMILESNC(=S)NNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7ClN4O4S2/c8-5-2-1-4(3-6(5)12(13)14)18(15,16)11-10-7(9)17/h1-3,11H,(H3,9,10,17)
InChIKeyAXHBOTHJSOUYOP-UHFFFAOYSA-N
MW310.74 g/mol
LogP0.27
Rot. Bonds4

About [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea

[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea (PubChem CID 65214693) has the molecular formula C7H7ClN4O4S2 and a molecular weight of 310.74 g/mol. Its IUPAC name is [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
PubChem CID65214693
Molecular FormulaC7H7ClN4O4S2
Molecular Weight310.74 g/mol
Exact Mass309.96
IUPAC Name[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
SMILESNC(=S)NNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7ClN4O4S2/c8-5-2-1-4(3-6(5)12(13)14)18(15,16)11-10-7(9)17/h1-3,11H,(H3,9,10,17)
InChIKeyAXHBOTHJSOUYOP-UHFFFAOYSA-N
XLogP0.27
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710604
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
4-chloro-3-nitro-N'-(2,4,6-trichlorophenyl)benzenesulfonohydrazide
CID 42993401
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
N'-(benzenesulfonyl)-4-chloro-3-nitrobenzohydrazide
CID 3409040
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153

Frequently Asked Questions

What is the IUPAC name of [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea?
The IUPAC name of [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea (CID 65214693) is [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea.
What is the SMILES notation for [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea?
The canonical SMILES for [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea is NC(=S)NNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea?
The InChIKey is AXHBOTHJSOUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O4S2/c8-5-2-1-4(3-6(5)12(13)14)18(15,16)11-10-7(9)17/h1-3,11H,(H3,9,10,17).
What are the key properties of [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea?
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea has a molecular weight of 310.74 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloro-3-nitrophenyl)sulfonylamino]thiourea is sourced from PubChem (CID 65214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).