3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea

C23H32N4OS — CID 3272645

IUPAC3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1
InChIInChI=1S/C23H32N4OS/c1-3-21-9-4-7-19(2)22(21)25-23(29)27(18-20-8-5-10-24-17-20)12-6-11-26-13-15-28-16-14-26/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,25,29)
InChIKeyFYONLNKVFXHMLR-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.87
Rot. Bonds8

About 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea

3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3272645) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3272645
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1
InChIInChI=1S/C23H32N4OS/c1-3-21-9-4-7-19(2)22(21)25-23(29)27(18-20-8-5-10-24-17-20)12-6-11-26-13-15-28-16-14-26/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,25,29)
InChIKeyFYONLNKVFXHMLR-UHFFFAOYSA-N
XLogP3.87
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
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 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3272645) is 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea is CCc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1.
What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FYONLNKVFXHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-3-21-9-4-7-19(2)22(21)25-23(29)27(18-20-8-5-10-24-17-20)12-6-11-26-13-15-28-16-14-26/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,25,29).
What are the key properties of 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 412.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3272645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).