1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea

C17H27N3O3S2 — CID 8656487

IUPAC1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(OCC)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C17H27N3O3S2/c1-6-20(7-2)25(21,22)16-11-14(9-10-15(16)23-8-3)19-17(24)18-12-13(4)5/h9-11H,4,6-8,12H2,1-3,5H3,(H2,18,19,24)
InChIKeySMJLYQIIFVXTHG-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.98
Rot. Bonds9

About 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea

1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8656487) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea
PubChem CID8656487
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(OCC)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C17H27N3O3S2/c1-6-20(7-2)25(21,22)16-11-14(9-10-15(16)23-8-3)19-17(24)18-12-13(4)5/h9-11H,4,6-8,12H2,1-3,5H3,(H2,18,19,24)
InChIKeySMJLYQIIFVXTHG-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methylbut-2-enamide
CID 31541629
N-[2-[3-(diethylsulfamoyl)-4-ethoxyanilino]-2-oxoethyl]benzamide
CID 55349891
2-(cyclopropylmethylamino)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 119686493
3-amino-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]butanamide
CID 119686501
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3,5-difluorobenzamide
CID 8796668
2-amino-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methoxypropanamide
CID 120984552
2-amino-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methoxypropanamide;hydrochloride
CID 120984551
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55337258
3-(3-bromophenyl)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 112764541
1-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-ethylthiourea
CID 8683228
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9224063
4-bromo-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-2,5-dimethylfuran-3-carboxamide
CID 55606313

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea (CID 8656487) is 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1ccc(OCC)c(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is SMJLYQIIFVXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-6-20(7-2)25(21,22)16-11-14(9-10-15(16)23-8-3)19-17(24)18-12-13(4)5/h9-11H,4,6-8,12H2,1-3,5H3,(H2,18,19,24).
What are the key properties of 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea?
1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 385.56 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).