1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea

C17H21N3OS — CID 100707477

IUPAC1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)COc2ccccc2C)nc1
InChIInChI=1S/C17H21N3OS/c1-12-8-9-16(18-10-12)20-17(22)19-14(3)11-21-15-7-5-4-6-13(15)2/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m0/s1
InChIKeyOLIHCELISXGBFC-AWEZNQCLSA-N
MW315.44 g/mol
LogP3.45
Rot. Bonds5

About 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea

1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 100707477) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID100707477
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)N[C@@H](C)COc2ccccc2C)nc1
InChIInChI=1S/C17H21N3OS/c1-12-8-9-16(18-10-12)20-17(22)19-14(3)11-21-15-7-5-4-6-13(15)2/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m0/s1
InChIKeyOLIHCELISXGBFC-AWEZNQCLSA-N
XLogP3.45
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.45
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-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100707457
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-benzhydryl-3-(5-methyl-2-pyridinyl)thiourea
CID 100664632
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 94623535

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea (CID 100707477) is 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)N[C@@H](C)COc2ccccc2C)nc1.
What is the InChIKey of 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is OLIHCELISXGBFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-8-9-16(18-10-12)20-17(22)19-14(3)11-21-15-7-5-4-6-13(15)2/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 315.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100707477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).