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

C21H28N4OS — CID 12005341

IUPAC3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)c1
InChIInChI=1S/C21H28N4OS/c1-18-6-4-8-19(16-18)23-21(27)25(17-20-7-2-3-9-22-20)11-5-10-24-12-14-26-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,27)
InChIKeyRWWRMZCIUVENJS-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.31
Rot. Bonds7

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

3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 12005341) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID12005341
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)c1
InChIInChI=1S/C21H28N4OS/c1-18-6-4-8-19(16-18)23-21(27)25(17-20-7-2-3-9-22-20)11-5-10-24-12-14-26-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,27)
InChIKeyRWWRMZCIUVENJS-UHFFFAOYSA-N
XLogP3.31
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.31
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-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 12005341) is 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is RWWRMZCIUVENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-18-6-4-8-19(16-18)23-21(27)25(17-20-7-2-3-9-22-20)11-5-10-24-12-14-26-15-13-24/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,27).
What are the key properties of 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 384.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 12005341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).