3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C20H26ClN3O2S — CID 4674648

IUPAC3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O2S/c1-16-3-8-19(26-16)15-24(10-2-9-23-11-13-25-14-12-23)20(27)22-18-6-4-17(21)5-7-18/h3-8H,2,9-15H2,1H3,(H,22,27)
InChIKeyWCLSHIFJIRWMHO-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.16
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4674648) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4674648
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H26ClN3O2S/c1-16-3-8-19(26-16)15-24(10-2-9-23-11-13-25-14-12-23)20(27)22-18-6-4-17(21)5-7-18/h3-8H,2,9-15H2,1H3,(H,22,27)
InChIKeyWCLSHIFJIRWMHO-UHFFFAOYSA-N
XLogP4.16
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.16
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-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121551
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4185589
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 4674648) is 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2)o1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is WCLSHIFJIRWMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-16-3-8-19(26-16)15-24(10-2-9-23-11-13-25-14-12-23)20(27)22-18-6-4-17(21)5-7-18/h3-8H,2,9-15H2,1H3,(H,22,27).
What are the key properties of 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 407.97 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4674648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).