1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C26H37N3OS — CID 4625166

IUPAC1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1cccc(C)c1C(C)C
InChIInChI=1S/C26H37N3OS/c1-20(2)25-22(4)10-7-12-24(25)27-26(31)29(19-23-11-6-5-9-21(23)3)14-8-13-28-15-17-30-18-16-28/h5-7,9-12,20H,8,13-19H2,1-4H3,(H,27,31)
InChIKeyWWZMYWIYMDDSJE-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.35
Rot. Bonds8

About 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4625166) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4625166
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1cccc(C)c1C(C)C
InChIInChI=1S/C26H37N3OS/c1-20(2)25-22(4)10-7-12-24(25)27-26(31)29(19-23-11-6-5-9-21(23)3)14-8-13-28-15-17-30-18-16-28/h5-7,9-12,20H,8,13-19H2,1-4H3,(H,27,31)
InChIKeyWWZMYWIYMDDSJE-UHFFFAOYSA-N
XLogP5.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204633
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4625166) is 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1cccc(C)c1C(C)C.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is WWZMYWIYMDDSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-20(2)25-22(4)10-7-12-24(25)27-26(31)29(19-23-11-6-5-9-21(23)3)14-8-13-28-15-17-30-18-16-28/h5-7,9-12,20H,8,13-19H2,1-4H3,(H,27,31).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 439.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4625166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).