1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea

C24H34N4O4S3 — CID 3389110

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C24H34N4O4S3/c1-4-27(5-2)34(29,30)22-14-13-19(3)23(18-22)26-24(33)25-20-11-10-12-21(17-20)35(31,32)28-15-8-6-7-9-16-28/h10-14,17-18H,4-9,15-16H2,1-3H3,(H2,25,26,33)
InChIKeyIBETVUSEERHNHP-UHFFFAOYSA-N
MW538.76 g/mol
LogP4.40
Rot. Bonds8

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea

1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea (PubChem CID 3389110) has the molecular formula C24H34N4O4S3 and a molecular weight of 538.76 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea
PubChem CID3389110
Molecular FormulaC24H34N4O4S3
Molecular Weight538.76 g/mol
Exact Mass538.17
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C24H34N4O4S3/c1-4-27(5-2)34(29,30)22-14-13-19(3)23(18-22)26-24(33)25-20-11-10-12-21(17-20)35(31,32)28-15-8-6-7-9-16-28/h10-14,17-18H,4-9,15-16H2,1-3H3,(H2,25,26,33)
InChIKeyIBETVUSEERHNHP-UHFFFAOYSA-N
XLogP4.40
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea (CID 3389110) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea?
The InChIKey is IBETVUSEERHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S3/c1-4-27(5-2)34(29,30)22-14-13-19(3)23(18-22)26-24(33)25-20-11-10-12-21(17-20)35(31,32)28-15-8-6-7-9-16-28/h10-14,17-18H,4-9,15-16H2,1-3H3,(H2,25,26,33).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea?
1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea has a molecular weight of 538.76 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea is sourced from PubChem (CID 3389110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).