1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea

C19H26N4O3S2 — CID 3904348

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
SMILESCCN(CCO)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-4-23(12-13-24)17-10-8-15(9-11-17)20-19(27)21-16-6-5-7-18(14-16)28(25,26)22(2)3/h5-11,14,24H,4,12-13H2,1-3H3,(H2,20,21,27)
InChIKeyHRMZQOUJHFNTJQ-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.56
Rot. Bonds8

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea (PubChem CID 3904348) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
PubChem CID3904348
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
SMILESCCN(CCO)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-4-23(12-13-24)17-10-8-15(9-11-17)20-19(27)21-16-6-5-7-18(14-16)28(25,26)22(2)3/h5-11,14,24H,4,12-13H2,1-3H3,(H2,20,21,27)
InChIKeyHRMZQOUJHFNTJQ-UHFFFAOYSA-N
XLogP2.56
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea (CID 3904348) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea is CCN(CCO)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea?
The InChIKey is HRMZQOUJHFNTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-4-23(12-13-24)17-10-8-15(9-11-17)20-19(27)21-16-6-5-7-18(14-16)28(25,26)22(2)3/h5-11,14,24H,4,12-13H2,1-3H3,(H2,20,21,27).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea has a molecular weight of 422.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea is sourced from PubChem (CID 3904348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).