1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

C23H26N4OS — CID 4150044

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccccn2)c1
InChIInChI=1S/C23H26N4OS/c1-26(2)21-12-10-18(11-13-21)16-27(17-20-7-4-5-14-24-20)23(29)25-19-8-6-9-22(15-19)28-3/h4-15H,16-17H2,1-3H3,(H,25,29)
InChIKeyIMJUMUBGPYFZCH-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.56
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4150044) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4150044
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccccn2)c1
InChIInChI=1S/C23H26N4OS/c1-26(2)21-12-10-18(11-13-21)16-27(17-20-7-4-5-14-24-20)23(29)25-19-8-6-9-22(15-19)28-3/h4-15H,16-17H2,1-3H3,(H,25,29)
InChIKeyIMJUMUBGPYFZCH-UHFFFAOYSA-N
XLogP4.56
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4164400
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4150044) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1cccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccccn2)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is IMJUMUBGPYFZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-26(2)21-12-10-18(11-13-21)16-27(17-20-7-4-5-14-24-20)23(29)25-19-8-6-9-22(15-19)28-3/h4-15H,16-17H2,1-3H3,(H,25,29).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 406.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4150044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).