1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea

C15H25N3O3S2 — CID 43077250

IUPAC1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
SMILESCCOc1ccc(NC(=S)NCCCN(C)S(=O)(=O)CC)cc1
InChIInChI=1S/C15H25N3O3S2/c1-4-21-14-9-7-13(8-10-14)17-15(22)16-11-6-12-18(3)23(19,20)5-2/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,22)
InChIKeyIJOVYUXBVHSXDY-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.04
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea

1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea (PubChem CID 43077250) has the molecular formula C15H25N3O3S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
PubChem CID43077250
Molecular FormulaC15H25N3O3S2
Molecular Weight359.52 g/mol
Exact Mass359.13
IUPAC Name1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
SMILESCCOc1ccc(NC(=S)NCCCN(C)S(=O)(=O)CC)cc1
InChIInChI=1S/C15H25N3O3S2/c1-4-21-14-9-7-13(8-10-14)17-15(22)16-11-6-12-18(3)23(19,20)5-2/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,22)
InChIKeyIJOVYUXBVHSXDY-UHFFFAOYSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43077238
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
CID 87125510
CID 87125510
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea (CID 43077250) is 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea is CCOc1ccc(NC(=S)NCCCN(C)S(=O)(=O)CC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
The InChIKey is IJOVYUXBVHSXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2/c1-4-21-14-9-7-13(8-10-14)17-15(22)16-11-6-12-18(3)23(19,20)5-2/h7-10H,4-6,11-12H2,1-3H3,(H2,16,17,22).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea?
1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea has a molecular weight of 359.52 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea is sourced from PubChem (CID 43077250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).