1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea

C24H34N6O3S — CID 46001739

IUPAC1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea
SMILESCOCCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NC(C)C
InChIInChI=1S/C24H34N6O3S/c1-18(2)25-24(34)30(14-15-32-3)17-23(31)29-12-10-28(11-13-29)22-9-8-21(26-27-22)19-6-5-7-20(16-19)33-4/h5-9,16,18H,10-15,17H2,1-4H3,(H,25,34)
InChIKeyUPCAQYIKDHSMES-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.03
Rot. Bonds9

About 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea

1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea (PubChem CID 46001739) has the molecular formula C24H34N6O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea
PubChem CID46001739
Molecular FormulaC24H34N6O3S
Molecular Weight486.64 g/mol
Exact Mass486.24
IUPAC Name1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea
SMILESCOCCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NC(C)C
InChIInChI=1S/C24H34N6O3S/c1-18(2)25-24(34)30(14-15-32-3)17-23(31)29-12-10-28(11-13-29)22-9-8-21(26-27-22)19-6-5-7-20(16-19)33-4/h5-9,16,18H,10-15,17H2,1-4H3,(H,25,34)
InChIKeyUPCAQYIKDHSMES-UHFFFAOYSA-N
XLogP2.03
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 46001445
3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea
CID 42832842
N-ethyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001516
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 42832805
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
N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001575
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-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 42832818
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-(3-methylbutyl)-2-phenylacetamide
CID 42832811

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea (CID 46001739) is 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea is COCCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=S)NC(C)C.
What is the InChIKey of 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea?
The InChIKey is UPCAQYIKDHSMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3S/c1-18(2)25-24(34)30(14-15-32-3)17-23(31)29-12-10-28(11-13-29)22-9-8-21(26-27-22)19-6-5-7-20(16-19)33-4/h5-9,16,18H,10-15,17H2,1-4H3,(H,25,34).
What are the key properties of 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea?
1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea has a molecular weight of 486.64 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 46001739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).