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

C12H17N3O3S2 — CID 17376071

IUPAC1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-2-4-11(5-3-10)20(16,17)15-6-8-18-9-7-15/h2-5H,6-9H2,1H3,(H2,13,14,19)
InChIKeyZNFFHLXXGXACTE-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.62
Rot. Bonds3

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

1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 17376071) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID17376071
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-2-4-11(5-3-10)20(16,17)15-6-8-18-9-7-15/h2-5H,6-9H2,1H3,(H2,13,14,19)
InChIKeyZNFFHLXXGXACTE-UHFFFAOYSA-N
XLogP0.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271569
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 17376071) is 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is ZNFFHLXXGXACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-2-4-11(5-3-10)20(16,17)15-6-8-18-9-7-15/h2-5H,6-9H2,1H3,(H2,13,14,19).
What are the key properties of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 315.42 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 17376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).