1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea

C17H20N4O4S2 — CID 9086024

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-11-3-6-13(9-15(11)27(18,23)24)16(22)20-21-17(26)19-10-12-4-7-14(25-2)8-5-12/h3-9H,10H2,1-2H3,(H,20,22)(H2,18,23,24)(H2,19,21,26)
InChIKeyQHIFEOALILLLJM-UHFFFAOYSA-N
MW408.51 g/mol
LogP0.96
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea (PubChem CID 9086024) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
PubChem CID9086024
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-11-3-6-13(9-15(11)27(18,23)24)16(22)20-21-17(26)19-10-12-4-7-14(25-2)8-5-12/h3-9H,10H2,1-2H3,(H,20,22)(H2,18,23,24)(H2,19,21,26)
InChIKeyQHIFEOALILLLJM-UHFFFAOYSA-N
XLogP0.96
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2634660
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
N-[(4-methoxyphenyl)methyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 2234266
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-(4-fluorophenyl)-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9085389
1-[(4-methoxyphenyl)methyl]-3-[[3-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
CID 6218192
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
N-[(4-methoxyphenyl)-phenylmethyl]-4-methyl-3-sulfamoylbenzamide
CID 78840747
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea (CID 9086024) is 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea is COc1ccc(CNC(=S)NNC(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea?
The InChIKey is QHIFEOALILLLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-11-3-6-13(9-15(11)27(18,23)24)16(22)20-21-17(26)19-10-12-4-7-14(25-2)8-5-12/h3-9H,10H2,1-2H3,(H,20,22)(H2,18,23,24)(H2,19,21,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea has a molecular weight of 408.51 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea is sourced from PubChem (CID 9086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).