1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

C25H34N4O2S — CID 2824630

IUPAC1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1
InChIInChI=1S/C25H34N4O2S/c1-17-13-28(14-18(2)30-17)23-9-5-21(6-10-23)26-25(32)27-22-7-11-24(12-8-22)29-15-19(3)31-20(4)16-29/h5-12,17-20H,13-16H2,1-4H3,(H2,26,27,32)
InChIKeyZUUYALVEELLHAA-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.72
Rot. Bonds4

About 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (PubChem CID 2824630) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
PubChem CID2824630
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1
InChIInChI=1S/C25H34N4O2S/c1-17-13-28(14-18(2)30-17)23-9-5-21(6-10-23)26-25(32)27-22-7-11-24(12-8-22)29-15-19(3)31-20(4)16-29/h5-12,17-20H,13-16H2,1-4H3,(H2,26,27,32)
InChIKeyZUUYALVEELLHAA-UHFFFAOYSA-N
XLogP4.72
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The IUPAC name of 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (CID 2824630) is 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The canonical SMILES for 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is CC1CN(c2ccc(NC(=S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1.
What is the InChIKey of 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The InChIKey is ZUUYALVEELLHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-17-13-28(14-18(2)30-17)23-9-5-21(6-10-23)26-25(32)27-22-7-11-24(12-8-22)29-15-19(3)31-20(4)16-29/h5-12,17-20H,13-16H2,1-4H3,(H2,26,27,32).
What are the key properties of 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea has a molecular weight of 454.64 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is sourced from PubChem (CID 2824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).