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

C16H20N4OS — CID 100562609

IUPAC1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C16H20N4OS/c1-3-7-12(2)17-16(22)18-14-10-11-15(20-19-14)21-13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyFFRDJJILSPJREP-GFCCVEGCSA-N
MW316.43 g/mol
LogP3.74
Rot. Bonds6

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

1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea (PubChem CID 100562609) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea.

Molecular Properties

Compound Name1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
PubChem CID100562609
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1
InChIInChI=1S/C16H20N4OS/c1-3-7-12(2)17-16(22)18-14-10-11-15(20-19-14)21-13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyFFRDJJILSPJREP-GFCCVEGCSA-N
XLogP3.74
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.74
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)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562197
(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-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
N-[6-(4-phenoxyanilino)pyridazin-3-yl]propanamide
CID 113049889
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
N-(6-propan-2-yloxypyridazin-3-yl)propanamide
CID 119044052
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
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)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The IUPAC name of 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea (CID 100562609) is 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The canonical SMILES for 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea is CCC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)nn1.
What is the InChIKey of 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
The InChIKey is FFRDJJILSPJREP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-7-12(2)17-16(22)18-14-10-11-15(20-19-14)21-13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H2,17,18,19,22)/t12-/m1/s1.
What are the key properties of 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea?
1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-pentan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea is sourced from PubChem (CID 100562609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).