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

C12H17N3O3S2 — CID 19680404

IUPAC1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-3-2-4-11(9-10)20(16,17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H2,13,14,19)
InChIKeyPBNASBQLKDAUHD-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.62
Rot. Bonds3

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

1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 19680404) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID19680404
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-3-2-4-11(9-10)20(16,17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H2,13,14,19)
InChIKeyPBNASBQLKDAUHD-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-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
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
1-(3-acetylphenyl)-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 2956467
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
2-methyl-N-(3-morpholin-4-ylsulfonylphenyl)cyclopropane-1-carboxamide
CID 17070424
dimethyl 3-methyl-5-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19680437

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea (CID 19680404) is 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea is CNC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is PBNASBQLKDAUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-13-12(19)14-10-3-2-4-11(9-10)20(16,17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H2,13,14,19).
What are the key properties of 1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea?
1-methyl-3-(3-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-(3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).