1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

C15H16ClN3O3S2 — CID 1298277

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H16ClN3O3S2/c1-22-14-7-4-11(16)8-13(14)19-15(23)18-9-10-2-5-12(6-3-10)24(17,20)21/h2-8H,9H2,1H3,(H2,17,20,21)(H2,18,19,23)
InChIKeyYVOVUGFRPBVYCL-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.48
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 1298277) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID1298277
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H16ClN3O3S2/c1-22-14-7-4-11(16)8-13(14)19-15(23)18-9-10-2-5-12(6-3-10)24(17,20)21/h2-8H,9H2,1H3,(H2,17,20,21)(H2,18,19,23)
InChIKeyYVOVUGFRPBVYCL-UHFFFAOYSA-N
XLogP2.48
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 1298277) is 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is YVOVUGFRPBVYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-22-14-7-4-11(16)8-13(14)19-15(23)18-9-10-2-5-12(6-3-10)24(17,20)21/h2-8H,9H2,1H3,(H2,17,20,21)(H2,18,19,23).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 385.90 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 1298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).