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

C16H19N3OS — CID 100750904

IUPAC1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)COc2ccccc2)n1
InChIInChI=1S/C16H19N3OS/c1-12-7-6-10-15(17-12)19-16(21)18-13(2)11-20-14-8-4-3-5-9-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1
InChIKeySRRJVZQVECYQFA-ZDUSSCGKSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds5

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

1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea (PubChem CID 100750904) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
PubChem CID100750904
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)COc2ccccc2)n1
InChIInChI=1S/C16H19N3OS/c1-12-7-6-10-15(17-12)19-16(21)18-13(2)11-20-14-8-4-3-5-9-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1
InChIKeySRRJVZQVECYQFA-ZDUSSCGKSA-N
XLogP3.14
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.14
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-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100751951
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-[(1R)-1-(2-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100744494
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-(6-methyl-2-pyridinyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea (CID 100750904) is 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea is Cc1cccc(NC(=S)N[C@@H](C)COc2ccccc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The InChIKey is SRRJVZQVECYQFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-7-6-10-15(17-12)19-16(21)18-13(2)11-20-14-8-4-3-5-9-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m0/s1.
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea is sourced from PubChem (CID 100750904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).