1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea

C23H24N4O5S2 — CID 19678846

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H24N4O5S2/c1-14-11-15(2)22(16(3)12-14)26-34(30,31)19-8-5-17(6-9-19)24-23(33)25-20-10-7-18(27(28)29)13-21(20)32-4/h5-13,26H,1-4H3,(H2,24,25,33)
InChIKeyBMDNERIITUPFOO-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.14
Rot. Bonds7

About 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678846) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678846
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H24N4O5S2/c1-14-11-15(2)22(16(3)12-14)26-34(30,31)19-8-5-17(6-9-19)24-23(33)25-20-10-7-18(27(28)29)13-21(20)32-4/h5-13,26H,1-4H3,(H2,24,25,33)
InChIKeyBMDNERIITUPFOO-UHFFFAOYSA-N
XLogP5.14
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678818
1-(2-ethoxyphenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678857
1-(2-ethyl-6-methylphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17382753
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
N'-(3,5-dimethylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513035
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea (CID 19678846) is 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is BMDNERIITUPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-14-11-15(2)22(16(3)12-14)26-34(30,31)19-8-5-17(6-9-19)24-23(33)25-20-10-7-18(27(28)29)13-21(20)32-4/h5-13,26H,1-4H3,(H2,24,25,33).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 500.60 g/mol, XLogP of 5.14, 7 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-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).