3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C20H21N3O2S — CID 17388203

IUPAC3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccc(C)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-15-5-8-19(25-15)14-23(13-16-4-3-11-21-12-16)20(26)22-17-6-9-18(24-2)10-7-17/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyMBGKTURNHUQGAT-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.39
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17388203) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17388203
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccc(C)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-15-5-8-19(25-15)14-23(13-16-4-3-11-21-12-16)20(26)22-17-6-9-18(24-2)10-7-17/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyMBGKTURNHUQGAT-UHFFFAOYSA-N
XLogP4.39
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.39
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-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
CID 4276665
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1136706
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 17388203) is 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccc(C)o2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MBGKTURNHUQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15-5-8-19(25-15)14-23(13-16-4-3-11-21-12-16)20(26)22-17-6-9-18(24-2)10-7-17/h3-12H,13-14H2,1-2H3,(H,22,26).
What are the key properties of 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 367.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17388203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).