3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea

C23H35N5S — CID 3257613

IUPAC3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1cccnc1
InChIInChI=1S/C23H35N5S/c1-5-27(6-2)16-8-15-25-23(29)28(19-21-9-7-14-24-17-21)18-20-10-12-22(13-11-20)26(3)4/h7,9-14,17H,5-6,8,15-16,18-19H2,1-4H3,(H,25,29)
InChIKeyYQCOWYPTOGGSLQ-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.76
Rot. Bonds11

About 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea

3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3257613) has the molecular formula C23H35N5S and a molecular weight of 413.64 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3257613
Molecular FormulaC23H35N5S
Molecular Weight413.64 g/mol
Exact Mass413.26
IUPAC Name3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1cccnc1
InChIInChI=1S/C23H35N5S/c1-5-27(6-2)16-8-15-25-23(29)28(19-21-9-7-14-24-17-21)18-20-10-12-22(13-11-20)26(3)4/h7,9-14,17H,5-6,8,15-16,18-19H2,1-4H3,(H,25,29)
InChIKeyYQCOWYPTOGGSLQ-UHFFFAOYSA-N
XLogP3.76
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.76
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'}

Analyze 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3171734
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
N-[3-(diethylamino)propyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108506711
3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175631
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 17387781
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
CID 5128589
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3257613) is 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea is CCN(CC)CCCNC(=S)N(Cc1ccc(N(C)C)cc1)Cc1cccnc1.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is YQCOWYPTOGGSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S/c1-5-27(6-2)16-8-15-25-23(29)28(19-21-9-7-14-24-17-21)18-20-10-12-22(13-11-20)26(3)4/h7,9-14,17H,5-6,8,15-16,18-19H2,1-4H3,(H,25,29).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 413.64 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3257613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).