1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea

C23H33N3O2S — CID 3002005

IUPAC1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
SMILESCCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H33N3O2S/c1-5-26(6-2)15-16-27-21-11-7-19(8-12-21)24-23(29)25-20-9-13-22(14-10-20)28-17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,29)
InChIKeyHSQYVRJHKHVEKA-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.25
Rot. Bonds11

About 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea

1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea (PubChem CID 3002005) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
PubChem CID3002005
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
SMILESCCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H33N3O2S/c1-5-26(6-2)15-16-27-21-11-7-19(8-12-21)24-23(29)25-20-9-13-22(14-10-20)28-17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,29)
InChIKeyHSQYVRJHKHVEKA-UHFFFAOYSA-N
XLogP5.25
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The IUPAC name of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea (CID 3002005) is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea.
What is the SMILES notation for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The canonical SMILES for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea is CCN(CC)CCOc1ccc(NC(=S)Nc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The InChIKey is HSQYVRJHKHVEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-5-26(6-2)15-16-27-21-11-7-19(8-12-21)24-23(29)25-20-9-13-22(14-10-20)28-17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea has a molecular weight of 415.60 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea is sourced from PubChem (CID 3002005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).