3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea

C24H34N6O2S — CID 42832842

IUPAC3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NCC
InChIInChI=1S/C24H34N6O2S/c1-4-12-30(24(33)25-5-2)18-23(31)29-14-7-13-28(15-16-29)22-11-10-21(26-27-22)19-8-6-9-20(17-19)32-3/h6,8-11,17H,4-5,7,12-16,18H2,1-3H3,(H,25,33)
InChIKeyBEEXSFJACNYZSI-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.80
Rot. Bonds8

About 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea

3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea (PubChem CID 42832842) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea.

Molecular Properties

Compound Name3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea
PubChem CID42832842
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NCC
InChIInChI=1S/C24H34N6O2S/c1-4-12-30(24(33)25-5-2)18-23(31)29-14-7-13-28(15-16-29)22-11-10-21(26-27-22)19-8-6-9-20(17-19)32-3/h6,8-11,17H,4-5,7,12-16,18H2,1-3H3,(H,25,33)
InChIKeyBEEXSFJACNYZSI-UHFFFAOYSA-N
XLogP2.80
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea 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

N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 46001563
3-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 83281755
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 42832812
1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea
CID 46001739
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 42832805
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 93157333
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001650
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 42832818
2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 42830342
N-ethyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001516
3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 46001725
N-benzyl-4-chloro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832758

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea?
The IUPAC name of 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea (CID 42832842) is 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea.
What is the SMILES notation for 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea?
The canonical SMILES for 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea is CCCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NCC.
What is the InChIKey of 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea?
The InChIKey is BEEXSFJACNYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-4-12-30(24(33)25-5-2)18-23(31)29-14-7-13-28(15-16-29)22-11-10-21(26-27-22)19-8-6-9-20(17-19)32-3/h6,8-11,17H,4-5,7,12-16,18H2,1-3H3,(H,25,33).
What are the key properties of 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea?
3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea has a molecular weight of 470.64 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea is sourced from PubChem (CID 42832842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).