(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea

C18H24N4OS — CID 21246332

IUPAC(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea
SMILESCCCCOc1c/c(=N/C(=S)NC(C)C)cnn1-c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-4-5-11-23-17-12-15(21-18(24)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,24)/b21-15-
InChIKeyFDBJIVLQBOFIQY-QNGOZBTKSA-N
MW344.48 g/mol
LogP3.23
Rot. Bonds6

About (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea

(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea (PubChem CID 21246332) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea
PubChem CID21246332
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea
SMILESCCCCOc1c/c(=N/C(=S)NC(C)C)cnn1-c1ccccc1
InChIInChI=1S/C18H24N4OS/c1-4-5-11-23-17-12-15(21-18(24)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,24)/b21-15-
InChIKeyFDBJIVLQBOFIQY-QNGOZBTKSA-N
XLogP3.23
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea?
The IUPAC name of (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea (CID 21246332) is (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea.
What is the SMILES notation for (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea?
The canonical SMILES for (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea is CCCCOc1c/c(=N/C(=S)NC(C)C)cnn1-c1ccccc1.
What is the InChIKey of (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea?
The InChIKey is FDBJIVLQBOFIQY-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-4-5-11-23-17-12-15(21-18(24)20-14(2)3)13-19-22(17)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,20,24)/b21-15-.
What are the key properties of (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea?
(1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea has a molecular weight of 344.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(6-butoxy-1-phenylpyridazin-4-ylidene)-3-propan-2-ylthiourea is sourced from PubChem (CID 21246332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).