1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea

C16H18N4O5S2 — CID 3572947

IUPAC1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1cc(OC)cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H18N4O5S2/c1-24-12-7-10(8-13(9-12)25-2)15(21)19-20-16(26)18-11-3-5-14(6-4-11)27(17,22)23/h3-9H,1-2H3,(H,19,21)(H2,17,22,23)(H2,18,20,26)
InChIKeyGERWAVKBXTVGJD-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.98
Rot. Bonds5

About 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea

1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 3572947) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea
PubChem CID3572947
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1cc(OC)cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H18N4O5S2/c1-24-12-7-10(8-13(9-12)25-2)15(21)19-20-16(26)18-11-3-5-14(6-4-11)27(17,22)23/h3-9H,1-2H3,(H,19,21)(H2,17,22,23)(H2,18,20,26)
InChIKeyGERWAVKBXTVGJD-UHFFFAOYSA-N
XLogP0.98
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea (CID 3572947) is 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea is COc1cc(OC)cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is GERWAVKBXTVGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c1-24-12-7-10(8-13(9-12)25-2)15(21)19-20-16(26)18-11-3-5-14(6-4-11)27(17,22)23/h3-9H,1-2H3,(H,19,21)(H2,17,22,23)(H2,18,20,26).
What are the key properties of 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea?
1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 410.48 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxybenzoyl)amino]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 3572947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).