1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea

C17H21N3O3S — CID 100580772

IUPAC1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(OC)nc2)cc1
InChIInChI=1S/C17H21N3O3S/c1-12(11-23-15-7-5-14(21-2)6-8-15)19-17(24)20-13-4-9-16(22-3)18-10-13/h4-10,12H,11H2,1-3H3,(H2,19,20,24)/t12-/m1/s1
InChIKeyBKXPHCNQJIWQPM-GFCCVEGCSA-N
MW347.44 g/mol
LogP2.85
Rot. Bonds7

About 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea

1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 100580772) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
PubChem CID100580772
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(OC)nc2)cc1
InChIInChI=1S/C17H21N3O3S/c1-12(11-23-15-7-5-14(21-2)6-8-15)19-17(24)20-13-4-9-16(22-3)18-10-13/h4-10,12H,11H2,1-3H3,(H2,19,20,24)/t12-/m1/s1
InChIKeyBKXPHCNQJIWQPM-GFCCVEGCSA-N
XLogP2.85
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 94841351
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579870
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea (CID 100580772) is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(OC)nc2)cc1.
What is the InChIKey of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The InChIKey is BKXPHCNQJIWQPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(11-23-15-7-5-14(21-2)6-8-15)19-17(24)20-13-4-9-16(22-3)18-10-13/h4-10,12H,11H2,1-3H3,(H2,19,20,24)/t12-/m1/s1.
What are the key properties of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 347.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 100580772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).