1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea

C24H34N4O3S2 — CID 94844601

IUPAC1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H34N4O3S2/c1-18-6-5-13-24(3,4)22(18)12-7-19(2)26-27-23(32)25-20-8-10-21(11-9-20)33(29,30)28-14-16-31-17-15-28/h6-12,22H,5,13-17H2,1-4H3,(H2,25,27,32)/b12-7+,26-19+/t22-/m0/s1
InChIKeyXCWBXZVGTMUFMX-KIZVWGKPSA-N
MW490.70 g/mol
LogP4.31
Rot. Bonds6

About 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea

1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea (PubChem CID 94844601) has the molecular formula C24H34N4O3S2 and a molecular weight of 490.70 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
PubChem CID94844601
Molecular FormulaC24H34N4O3S2
Molecular Weight490.70 g/mol
Exact Mass490.21
IUPAC Name1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H34N4O3S2/c1-18-6-5-13-24(3,4)22(18)12-7-19(2)26-27-23(32)25-20-8-10-21(11-9-20)33(29,30)28-14-16-31-17-15-28/h6-12,22H,5,13-17H2,1-4H3,(H2,25,27,32)/b12-7+,26-19+/t22-/m0/s1
InChIKeyXCWBXZVGTMUFMX-KIZVWGKPSA-N
XLogP4.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]amino]thiourea
CID 6024365
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
CID 129379239
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4579397
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6902914
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136879316
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
CID 7244982
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea?
The IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea (CID 94844601) is 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea?
The canonical SMILES for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea is CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea?
The InChIKey is XCWBXZVGTMUFMX-KIZVWGKPSA-N. The full InChI is InChI=1S/C24H34N4O3S2/c1-18-6-5-13-24(3,4)22(18)12-7-19(2)26-27-23(32)25-20-8-10-21(11-9-20)33(29,30)28-14-16-31-17-15-28/h6-12,22H,5,13-17H2,1-4H3,(H2,25,27,32)/b12-7+,26-19+/t22-/m0/s1.
What are the key properties of 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea?
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea has a molecular weight of 490.70 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea is sourced from PubChem (CID 94844601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).