1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea

C15H17N3OS — CID 99866154

IUPAC1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
SMILESC[C@@H](COc1ccccc1)NC(=S)Nc1cccnc1
InChIInChI=1S/C15H17N3OS/c1-12(11-19-14-7-3-2-4-8-14)17-15(20)18-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyOEKBORCGTFDCJA-LBPRGKRZSA-N
MW287.39 g/mol
LogP2.84
Rot. Bonds5

About 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea

1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea (PubChem CID 99866154) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
PubChem CID99866154
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
SMILESC[C@@H](COc1ccccc1)NC(=S)Nc1cccnc1
InChIInChI=1S/C15H17N3OS/c1-12(11-19-14-7-3-2-4-8-14)17-15(20)18-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyOEKBORCGTFDCJA-LBPRGKRZSA-N
XLogP2.84
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 133154726
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
N-(1-phenoxypropan-2-yl)pyridine-3-carboxamide
CID 47311353
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100580772

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea (CID 99866154) is 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea is C[C@@H](COc1ccccc1)NC(=S)Nc1cccnc1.
What is the InChIKey of 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea?
The InChIKey is OEKBORCGTFDCJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-12(11-19-14-7-3-2-4-8-14)17-15(20)18-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea?
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea has a molecular weight of 287.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 99866154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).