1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea

C20H27N3O3S2 — CID 7939337

IUPAC1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C20H27N3O3S2/c1-4-23(5-2)28(24,25)17-11-12-19(26-3)18(15-17)22-20(27)21-14-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H2,21,22,27)
InChIKeyIPGJAIBISIOVHK-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.25
Rot. Bonds9

About 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea

1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea (PubChem CID 7939337) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
PubChem CID7939337
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C20H27N3O3S2/c1-4-23(5-2)28(24,25)17-11-12-19(26-3)18(15-17)22-20(27)21-14-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H2,21,22,27)
InChIKeyIPGJAIBISIOVHK-UHFFFAOYSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.25
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

2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
CID 8617163
N'-(5-chloro-2-methoxyphenyl)-N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]oxamide
CID 30127373
1-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-ethylthiourea
CID 8683228
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-dimethoxybenzamide
CID 3482622
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-phenylmethoxybenzamide
CID 5140341
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-phenylsulfanylacetamide
CID 2914927
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2957094
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
3-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 19237299

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea (CID 7939337) is 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is IPGJAIBISIOVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-4-23(5-2)28(24,25)17-11-12-19(26-3)18(15-17)22-20(27)21-14-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea?
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 421.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 7939337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).