1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea

C20H22N4O3S2 — CID 23936637

IUPAC1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
SMILESN#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c21-11-4-12-24(18-5-2-1-3-6-18)20(28)22-17-7-9-19(10-8-17)29(25,26)23-13-15-27-16-14-23/h1-3,5-10H,4,12-16H2,(H,22,28)
InChIKeyUQQUFTOXNPWIII-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.82
Rot. Bonds6

About 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea

1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea (PubChem CID 23936637) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
PubChem CID23936637
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
SMILESN#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c21-11-4-12-24(18-5-2-1-3-6-18)20(28)22-17-7-9-19(10-8-17)29(25,26)23-13-15-27-16-14-23/h1-3,5-10H,4,12-16H2,(H,22,28)
InChIKeyUQQUFTOXNPWIII-UHFFFAOYSA-N
XLogP2.82
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23880704
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23940437
3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 2421734
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998
3-(4-morpholin-4-ylsulfonylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 3942094
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
N-(2-cyanoethyl)-N-phenylmorpholine-4-carboxamide
CID 79155764
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1014410

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea (CID 23936637) is 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea is N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The InChIKey is UQQUFTOXNPWIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c21-11-4-12-24(18-5-2-1-3-6-18)20(28)22-17-7-9-19(10-8-17)29(25,26)23-13-15-27-16-14-23/h1-3,5-10H,4,12-16H2,(H,22,28).
What are the key properties of 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea has a molecular weight of 430.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea is sourced from PubChem (CID 23936637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).