3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C22H28ClN3O2S — CID 5112436

IUPAC3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccccc1CN(CCN1CCOCC1)C(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C22H28ClN3O2S/c1-17-7-8-20(19(23)15-17)24-22(29)26(10-9-25-11-13-28-14-12-25)16-18-5-3-4-6-21(18)27-2/h3-8,15H,9-14,16H2,1-2H3,(H,24,29)
InChIKeyDVKUKRSSEUCHAH-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.19
Rot. Bonds7

About 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 5112436) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID5112436
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccccc1CN(CCN1CCOCC1)C(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C22H28ClN3O2S/c1-17-7-8-20(19(23)15-17)24-22(29)26(10-9-25-11-13-28-14-12-25)16-18-5-3-4-6-21(18)27-2/h3-8,15H,9-14,16H2,1-2H3,(H,24,29)
InChIKeyDVKUKRSSEUCHAH-UHFFFAOYSA-N
XLogP4.19
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4622864
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17387905
3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4099431
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 4059568
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
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 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 5112436) is 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccccc1CN(CCN1CCOCC1)C(=S)Nc1ccc(C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DVKUKRSSEUCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-17-7-8-20(19(23)15-17)24-22(29)26(10-9-25-11-13-28-14-12-25)16-18-5-3-4-6-21(18)27-2/h3-8,15H,9-14,16H2,1-2H3,(H,24,29).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 434.01 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 5112436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).