3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea

C20H25ClN4O2S — CID 5169082

IUPAC3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2S/c1-26-17-2-3-19(18(21)14-17)23-20(28)25(15-16-4-6-22-7-5-16)9-8-24-10-12-27-13-11-24/h2-7,14H,8-13,15H2,1H3,(H,23,28)
InChIKeyVTEIWDOEXIQYIO-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.27
Rot. Bonds7

About 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea

3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 5169082) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID5169082
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccncc2)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2S/c1-26-17-2-3-19(18(21)14-17)23-20(28)25(15-16-4-6-22-7-5-16)9-8-24-10-12-27-13-11-24/h2-7,14H,8-13,15H2,1H3,(H,23,28)
InChIKeyVTEIWDOEXIQYIO-UHFFFAOYSA-N
XLogP3.27
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
CID 4112704
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 17344296
3-(2,3-dichlorophenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371072

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea (CID 5169082) is 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccncc2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is VTEIWDOEXIQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-26-17-2-3-19(18(21)14-17)23-20(28)25(15-16-4-6-22-7-5-16)9-8-24-10-12-27-13-11-24/h2-7,14H,8-13,15H2,1H3,(H,23,28).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea?
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 420.97 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 5169082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).