1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea

C17H21N3O2S — CID 100751951

IUPAC1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCOc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C17H21N3O2S/c1-12-7-6-10-16(18-12)20-17(23)19-13(2)11-22-15-9-5-4-8-14(15)21-3/h4-10,13H,11H2,1-3H3,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyZQXKTJICZDKRPA-ZDUSSCGKSA-N
MW331.44 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100751951) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100751951
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCOc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C17H21N3O2S/c1-12-7-6-10-16(18-12)20-17(23)19-13(2)11-22-15-9-5-4-8-14(15)21-3/h4-10,13H,11H2,1-3H3,(H2,18,19,20,23)/t13-/m0/s1
InChIKeyZQXKTJICZDKRPA-ZDUSSCGKSA-N
XLogP3.15
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.15
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-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751227
N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]propanamide
CID 95397556
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100751951) is 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea is COc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C)n1.
What is the InChIKey of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is ZQXKTJICZDKRPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-7-6-10-16(18-12)20-17(23)19-13(2)11-22-15-9-5-4-8-14(15)21-3/h4-10,13H,11H2,1-3H3,(H2,18,19,20,23)/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100751951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).