1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea

C15H18N4OS — CID 100562197

IUPAC1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C15H18N4OS/c1-3-11(2)16-15(21)17-13-9-10-14(19-18-13)20-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1
InChIKeyYZBKZBGSIVBMKP-LLVKDONJSA-N
MW302.40 g/mol
LogP3.35
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea

1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea (PubChem CID 100562197) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
PubChem CID100562197
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C15H18N4OS/c1-3-11(2)16-15(21)17-13-9-10-14(19-18-13)20-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1
InChIKeyYZBKZBGSIVBMKP-LLVKDONJSA-N
XLogP3.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562206
1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562609
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 100570155
3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 133203261
1-[(2R)-butan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 94841351
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
N-[6-(4-phenoxyanilino)pyridazin-3-yl]propanamide
CID 113049889
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N-(6-propan-2-yloxypyridazin-3-yl)propanamide
CID 119044052
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea (CID 100562197) is 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea is CC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The InChIKey is YZBKZBGSIVBMKP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-11(2)16-15(21)17-13-9-10-14(19-18-13)20-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,16,17,18,21)/t11-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea has a molecular weight of 302.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea is sourced from PubChem (CID 100562197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).