1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

C15H23N3O3S2 — CID 19680401

IUPAC1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H23N3O3S2/c1-2-3-7-16-15(22)17-13-5-4-6-14(12-13)23(19,20)18-8-10-21-11-9-18/h4-6,12H,2-3,7-11H2,1H3,(H2,16,17,22)
InChIKeyHBHUAJURMRTRFY-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.79
Rot. Bonds6

About 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea

1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 19680401) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID19680401
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC Name1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H23N3O3S2/c1-2-3-7-16-15(22)17-13-5-4-6-14(12-13)23(19,20)18-8-10-21-11-9-18/h4-6,12H,2-3,7-11H2,1H3,(H2,16,17,22)
InChIKeyHBHUAJURMRTRFY-UHFFFAOYSA-N
XLogP1.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.79
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-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 8668652
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 27087813
ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
CID 19680395
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
1-(3-acetylphenyl)-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 2956467
N-[3-(butylsulfamoyl)phenyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 24532844
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 7758976
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 51944299

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (CID 19680401) is 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is CCCCNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is HBHUAJURMRTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-2-3-7-16-15(22)17-13-5-4-6-14(12-13)23(19,20)18-8-10-21-11-9-18/h4-6,12H,2-3,7-11H2,1H3,(H2,16,17,22).
What are the key properties of 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 357.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).