1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C15H20N4O3S2 — CID 2488321

IUPAC1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H20N4O3S2/c1-18(8-2-7-16)15(23)17-13-3-5-14(6-4-13)24(20,21)19-9-11-22-12-10-19/h3-6H,2,8-12H2,1H3,(H,17,23)
InChIKeySTXMKVBGSWRJHU-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.25
Rot. Bonds5

About 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 2488321) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID2488321
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H20N4O3S2/c1-18(8-2-7-16)15(23)17-13-3-5-14(6-4-13)24(20,21)19-9-11-22-12-10-19/h3-6H,2,8-12H2,1H3,(H,17,23)
InChIKeySTXMKVBGSWRJHU-UHFFFAOYSA-N
XLogP1.25
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 2488321) is 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is STXMKVBGSWRJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-18(8-2-7-16)15(23)17-13-3-5-14(6-4-13)24(20,21)19-9-11-22-12-10-19/h3-6H,2,8-12H2,1H3,(H,17,23).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 368.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2488321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).