(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea

C20H28N4OS — CID 21246392

IUPAC(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea
SMILESCCCCCCCCOc1c/c(=N/C(=S)NC)cnn1-c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-3-4-5-6-7-11-14-25-19-15-17(23-20(26)21-2)16-22-24(19)18-12-9-8-10-13-18/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,21,26)/b23-17-
InChIKeyYRIOSSADCAUHHM-QJOMJCCJSA-N
MW372.54 g/mol
LogP4.02
Rot. Bonds9

About (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea

(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea (PubChem CID 21246392) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea.

Molecular Properties

Compound Name(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea
PubChem CID21246392
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea
SMILESCCCCCCCCOc1c/c(=N/C(=S)NC)cnn1-c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-3-4-5-6-7-11-14-25-19-15-17(23-20(26)21-2)16-22-24(19)18-12-9-8-10-13-18/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,21,26)/b23-17-
InChIKeyYRIOSSADCAUHHM-QJOMJCCJSA-N
XLogP4.02
TPSA51.44 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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-octoxy-1-phenylpyridazin-4-ylidene)acetamide
CID 21246432
(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea
CID 21246332
2,2-dimethyl-N-(6-octoxy-1-phenylpyridazin-4-ylidene)propanamide
CID 21246514
N-(6-octoxy-1-phenylpyridazin-4-ylidene)prop-2-enamide
CID 21246510
N-(6-pentoxy-1-phenylpyridazin-4-ylidene)cyclopentanecarboxamide
CID 21246280
pentyl 2-[(6-butoxy-1-phenylpyridazin-4-ylidene)amino]-2-oxoacetate
CID 70393050
1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylurea
CID 54231979
(3,5-dimethoxyphenyl) N-(6-butoxy-1-phenylpyridazin-4-ylidene)carbamate
CID 54242410
2-fluoro-N-(1-phenyl-6-propoxypyridazin-4-ylidene)benzamide
CID 21246249
6-butoxy-N-[2-[(2-methylpropan-2-yl)oxy]oxan-2-yl]-1-phenylpyridazin-4-imine
CID 70393638
1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
CID 173419000
N,N-dimethyl-5-pentoxy-1-phenylpyrazole-3-carboxamide
CID 3043183

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea?
The IUPAC name of (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea (CID 21246392) is (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea.
What is the SMILES notation for (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea?
The canonical SMILES for (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea is CCCCCCCCOc1c/c(=N/C(=S)NC)cnn1-c1ccccc1.
What is the InChIKey of (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea?
The InChIKey is YRIOSSADCAUHHM-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-4-5-6-7-11-14-25-19-15-17(23-20(26)21-2)16-22-24(19)18-12-9-8-10-13-18/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,21,26)/b23-17-.
What are the key properties of (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea?
(3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea has a molecular weight of 372.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-(6-octoxy-1-phenylpyridazin-4-ylidene)thiourea is sourced from PubChem (CID 21246392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).