1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea

C14H11Cl3N4O5S2 — CID 3360566

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N4O5S2/c1-26-12-4-7(21(22)23)2-3-11(12)18-14(27)19-20-28(24,25)13-6-9(16)8(15)5-10(13)17/h2-6,20H,1H3,(H2,18,19,27)
InChIKeyFOHJFVNHMKBGSJ-UHFFFAOYSA-N
MW485.76 g/mol
LogP3.74
Rot. Bonds6

About 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea (PubChem CID 3360566) has the molecular formula C14H11Cl3N4O5S2 and a molecular weight of 485.76 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea
PubChem CID3360566
Molecular FormulaC14H11Cl3N4O5S2
Molecular Weight485.76 g/mol
Exact Mass483.92
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N4O5S2/c1-26-12-4-7(21(22)23)2-3-11(12)18-14(27)19-20-28(24,25)13-6-9(16)8(15)5-10(13)17/h2-6,20H,1H3,(H2,18,19,27)
InChIKeyFOHJFVNHMKBGSJ-UHFFFAOYSA-N
XLogP3.74
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.76
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678846
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea (CID 3360566) is 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea?
The InChIKey is FOHJFVNHMKBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O5S2/c1-26-12-4-7(21(22)23)2-3-11(12)18-14(27)19-20-28(24,25)13-6-9(16)8(15)5-10(13)17/h2-6,20H,1H3,(H2,18,19,27).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea has a molecular weight of 485.76 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea is sourced from PubChem (CID 3360566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).