1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea

C15H15ClN2O3S2 — CID 118729553

IUPAC1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C15H15ClN2O3S2/c1-21-13-8-7-12(16)9-14(13)23(19,20)18-15(22)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18,22)
InChIKeyPWFRQPYAGDSRAV-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.70
Rot. Bonds5

About 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea

1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea (PubChem CID 118729553) has the molecular formula C15H15ClN2O3S2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea
PubChem CID118729553
Molecular FormulaC15H15ClN2O3S2
Molecular Weight370.88 g/mol
Exact Mass370.02
IUPAC Name1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C15H15ClN2O3S2/c1-21-13-8-7-12(16)9-14(13)23(19,20)18-15(22)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18,22)
InChIKeyPWFRQPYAGDSRAV-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-chloro-2-methoxybenzenesulfonamide
CID 801444
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 25045685
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 28542536
1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
CID 1294848
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
5-chloro-N-(2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 4664874
5-chloro-N-hydroxy-2-methoxybenzenesulfonamide
CID 82083952
sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea (CID 118729553) is 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea is COc1ccc(Cl)cc1S(=O)(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea?
The InChIKey is PWFRQPYAGDSRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S2/c1-21-13-8-7-12(16)9-14(13)23(19,20)18-15(22)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18,22).
What are the key properties of 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea?
1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea has a molecular weight of 370.88 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-methoxyphenyl)sulfonylthiourea is sourced from PubChem (CID 118729553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).