1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea

C16H19N3OS — CID 100750928

IUPAC1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
SMILESCc1ccnc(NC(=S)N[C@H](C)COc2ccccc2)c1
InChIInChI=1S/C16H19N3OS/c1-12-8-9-17-15(10-12)19-16(21)18-13(2)11-20-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m1/s1
InChIKeyZGVRIKPVKONKCN-CYBMUJFWSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea

1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea (PubChem CID 100750928) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
PubChem CID100750928
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
SMILESCc1ccnc(NC(=S)N[C@H](C)COc2ccccc2)c1
InChIInChI=1S/C16H19N3OS/c1-12-8-9-17-15(10-12)19-16(21)18-13(2)11-20-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m1/s1
InChIKeyZGVRIKPVKONKCN-CYBMUJFWSA-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-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
CID 127064169
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
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-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
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
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100707477
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 133215686

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea?
The IUPAC name of 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea (CID 100750928) is 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea is Cc1ccnc(NC(=S)N[C@H](C)COc2ccccc2)c1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea?
The InChIKey is ZGVRIKPVKONKCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-8-9-17-15(10-12)19-16(21)18-13(2)11-20-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)/t13-/m1/s1.
What are the key properties of 1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea?
1-(4-methyl-2-pyridinyl)-3-[(2R)-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-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea is sourced from PubChem (CID 100750928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).