1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea

C25H37N5O4S2 — CID 6151312

IUPAC1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC(C)=CCC/C(C)=C/C=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C25H37N5O4S2/c1-20(2)5-4-6-21(3)9-10-26-28-25(35)27-23-19-22(36(31,32)30-13-17-34-18-14-30)7-8-24(23)29-11-15-33-16-12-29/h5,7-10,19H,4,6,11-18H2,1-3H3,(H2,27,28,35)/b21-9+,26-10-
InChIKeyXRALRFNLMUSQSX-PGFOLDSNSA-N
MW535.74 g/mol
LogP3.51
Rot. Bonds9

About 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea

1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 6151312) has the molecular formula C25H37N5O4S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID6151312
Molecular FormulaC25H37N5O4S2
Molecular Weight535.74 g/mol
Exact Mass535.23
IUPAC Name1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCC(C)=CCC/C(C)=C/C=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C25H37N5O4S2/c1-20(2)5-4-6-21(3)9-10-26-28-25(35)27-23-19-22(36(31,32)30-13-17-34-18-14-30)7-8-24(23)29-11-15-33-16-12-29/h5,7-10,19H,4,6,11-18H2,1-3H3,(H2,27,28,35)/b21-9+,26-10-
InChIKeyXRALRFNLMUSQSX-PGFOLDSNSA-N
XLogP3.51
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.74
LogP ≤ 53.51
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

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CID 6024365
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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea (CID 6151312) is 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is CC(C)=CCC/C(C)=C/C=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is XRALRFNLMUSQSX-PGFOLDSNSA-N. The full InChI is InChI=1S/C25H37N5O4S2/c1-20(2)5-4-6-21(3)9-10-26-28-25(35)27-23-19-22(36(31,32)30-13-17-34-18-14-30)7-8-24(23)29-11-15-33-16-12-29/h5,7-10,19H,4,6,11-18H2,1-3H3,(H2,27,28,35)/b21-9+,26-10-.
What are the key properties of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 535.74 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 6151312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).