1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea

C18H16ClN5O5S2 — CID 4831666

IUPAC1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NCc2ccco2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN5O5S2/c19-12-3-5-13(6-4-12)23-31(27,28)17-10-14(24(25)26)7-8-16(17)21-22-18(30)20-11-15-2-1-9-29-15/h1-10,21,23H,11H2,(H2,20,22,30)
InChIKeyAXPVWXFPDUWRNF-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea

1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 4831666) has the molecular formula C18H16ClN5O5S2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea
PubChem CID4831666
Molecular FormulaC18H16ClN5O5S2
Molecular Weight481.94 g/mol
Exact Mass481.03
IUPAC Name1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NCc2ccco2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN5O5S2/c19-12-3-5-13(6-4-12)23-31(27,28)17-10-14(24(25)26)7-8-16(17)21-22-18(30)20-11-15-2-1-9-29-15/h1-10,21,23H,11H2,(H2,20,22,30)
InChIKeyAXPVWXFPDUWRNF-UHFFFAOYSA-N
XLogP3.63
TPSA138.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-chloroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8656042
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate
CID 3882202
N-(4-chlorophenyl)-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5112356
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
N-(4-chlorophenyl)-2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4038495
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
N-(4-chlorophenyl)-2-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874286
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3116177
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 3291928
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea (CID 4831666) is 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea is O=[N+]([O-])c1ccc(NNC(=S)NCc2ccco2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is AXPVWXFPDUWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O5S2/c19-12-3-5-13(6-4-12)23-31(27,28)17-10-14(24(25)26)7-8-16(17)21-22-18(30)20-11-15-2-1-9-29-15/h1-10,21,23H,11H2,(H2,20,22,30).
What are the key properties of 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea?
1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 481.94 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4831666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).