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

C11H16N4O3S2 — CID 2384543

IUPAC1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C11H16N4O3S2/c12-14-11(19)13-9-1-3-10(4-2-9)20(16,17)15-5-7-18-8-6-15/h1-4H,5-8,12H2,(H2,13,14,19)
InChIKeyPDDBWJBHBCGFBA-UHFFFAOYSA-N
MW316.41 g/mol
LogP-0.13
Rot. Bonds3

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

1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 2384543) has the molecular formula C11H16N4O3S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID2384543
Molecular FormulaC11H16N4O3S2
Molecular Weight316.41 g/mol
Exact Mass316.07
IUPAC Name1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C11H16N4O3S2/c12-14-11(19)13-9-1-3-10(4-2-9)20(16,17)15-5-7-18-8-6-15/h1-4H,5-8,12H2,(H2,13,14,19)
InChIKeyPDDBWJBHBCGFBA-UHFFFAOYSA-N
XLogP-0.13
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-[4-(piperidinosulfonyl)phenyl]hydrazine-1-carbothioamide
CID 2803710
4-({[(4-Methylpiperazin-1-YL)amino]carbonothioyl}amino)benzenesulfonamide
CID 891831
5-[4-(3-Morpholin-4-yl-thioureido)-benzenesulfonylamino]-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 44395897
1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6904123
N1-[4-(piperidinosulfonyl)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2803074
1-(Tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(3-Ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
CID 2716728
1-(3-Butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3531117
1-(Dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3584965
3-Amino-1-[2-(morpholin-4-YL)-5-(morpholine-4-sulfonyl)phenyl]thiourea
CID 3838040
1-(7-Methyloctyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea
CID 4993758
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 2384543) is 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is PDDBWJBHBCGFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S2/c12-14-11(19)13-9-1-3-10(4-2-9)20(16,17)15-5-7-18-8-6-15/h1-4H,5-8,12H2,(H2,13,14,19).
What are the key properties of 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 316.41 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2384543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).