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

C28H41N5O4S2 — CID 129379239

IUPAC1-(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
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C28H41N5O4S2/c1-21-6-5-11-28(3,4)24(21)9-7-22(2)30-31-27(38)29-25-20-23(39(34,35)33-14-18-37-19-15-33)8-10-26(25)32-12-16-36-17-13-32/h6-10,20,24H,5,11-19H2,1-4H3,(H2,29,31,38)/b9-7+,30-22-/t24-/m0/s1
InChIKeyYBVIKHKBXOZYRH-BSMNVNHLSA-N
MW575.80 g/mol
LogP4.15
Rot. Bonds7

About 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

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 (PubChem CID 129379239) has the molecular formula C28H41N5O4S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID129379239
Molecular FormulaC28H41N5O4S2
Molecular Weight575.80 g/mol
Exact Mass575.26
IUPAC Name1-(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
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C28H41N5O4S2/c1-21-6-5-11-28(3,4)24(21)9-7-22(2)30-31-27(38)29-25-20-23(39(34,35)33-14-18-37-19-15-33)8-10-26(25)32-12-16-36-17-13-32/h6-10,20,24H,5,11-19H2,1-4H3,(H2,29,31,38)/b9-7+,30-22-/t24-/m0/s1
InChIKeyYBVIKHKBXOZYRH-BSMNVNHLSA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is YBVIKHKBXOZYRH-BSMNVNHLSA-N. The full InChI is InChI=1S/C28H41N5O4S2/c1-21-6-5-11-28(3,4)24(21)9-7-22(2)30-31-27(38)29-25-20-23(39(34,35)33-14-18-37-19-15-33)8-10-26(25)32-12-16-36-17-13-32/h6-10,20,24H,5,11-19H2,1-4H3,(H2,29,31,38)/b9-7+,30-22-/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.80 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129379239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).