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

C20H28N4OS — CID 5210636

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1ccccn1
InChIInChI=1S/C20H28N4OS/c1-23(2)19-10-8-17(9-11-19)15-24(16-18-7-4-5-12-21-18)20(26)22-13-6-14-25-3/h4-5,7-12H,6,13-16H2,1-3H3,(H,22,26)
InChIKeyGPUBWAZLIMLXIJ-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.06
Rot. Bonds9

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

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 5210636) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID5210636
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1ccccn1
InChIInChI=1S/C20H28N4OS/c1-23(2)19-10-8-17(9-11-19)15-24(16-18-7-4-5-12-21-18)20(26)22-13-6-14-25-3/h4-5,7-12H,6,13-16H2,1-3H3,(H,22,26)
InChIKeyGPUBWAZLIMLXIJ-UHFFFAOYSA-N
XLogP3.06
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.06
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17368862
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
4-[(2-methoxyethylamino)methyl]-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 63060220
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 3940621
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 61242673

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 5210636) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea is COCCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1ccccn1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is GPUBWAZLIMLXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-23(2)19-10-8-17(9-11-19)15-24(16-18-7-4-5-12-21-18)20(26)22-13-6-14-25-3/h4-5,7-12H,6,13-16H2,1-3H3,(H,22,26).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 372.54 g/mol, XLogP of 3.06, 9 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-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 5210636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).