1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea

C20H26N4OS — CID 12902608

IUPAC1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea
SMILESO=c1ccc(-c2ccccc2)nn1CCCNC(=S)NC1CCCCC1
InChIInChI=1S/C20H26N4OS/c25-19-13-12-18(16-8-3-1-4-9-16)23-24(19)15-7-14-21-20(26)22-17-10-5-2-6-11-17/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H2,21,22,26)
InChIKeySWFUOPACCVAQEA-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.10
Rot. Bonds6

About 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea

1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea (PubChem CID 12902608) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea
PubChem CID12902608
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea
SMILESO=c1ccc(-c2ccccc2)nn1CCCNC(=S)NC1CCCCC1
InChIInChI=1S/C20H26N4OS/c25-19-13-12-18(16-8-3-1-4-9-16)23-24(19)15-7-14-21-20(26)22-17-10-5-2-6-11-17/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H2,21,22,26)
InChIKeySWFUOPACCVAQEA-UHFFFAOYSA-N
XLogP3.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea (CID 12902608) is 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea is O=c1ccc(-c2ccccc2)nn1CCCNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea?
The InChIKey is SWFUOPACCVAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-19-13-12-18(16-8-3-1-4-9-16)23-24(19)15-7-14-21-20(26)22-17-10-5-2-6-11-17/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H2,21,22,26).
What are the key properties of 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea?
1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea has a molecular weight of 370.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]thiourea is sourced from PubChem (CID 12902608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).