1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

C17H21N3OS — CID 100653290

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCC[C@H](NC(=S)Nc1cccc(C)n1)c1ccc(OC)cc1
InChIInChI=1S/C17H21N3OS/c1-4-15(13-8-10-14(21-3)11-9-13)19-17(22)20-16-7-5-6-12(2)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,22)/t15-/m0/s1
InChIKeyLHWLXYGAKDRKJY-HNNXBMFYSA-N
MW315.44 g/mol
LogP3.84
Rot. Bonds5

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100653290) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100653290
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCC[C@H](NC(=S)Nc1cccc(C)n1)c1ccc(OC)cc1
InChIInChI=1S/C17H21N3OS/c1-4-15(13-8-10-14(21-3)11-9-13)19-17(22)20-16-7-5-6-12(2)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,22)/t15-/m0/s1
InChIKeyLHWLXYGAKDRKJY-HNNXBMFYSA-N
XLogP3.84
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 ≤ 53.84
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-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215492
1-(6-methyl-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216721
1-(6-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736023
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
N-[1-(4-methoxyphenyl)propyl]-6-methylpyridine-2-carboxamide
CID 134001680
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
1-(2-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693807
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100653290) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is CC[C@H](NC(=S)Nc1cccc(C)n1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is LHWLXYGAKDRKJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-4-15(13-8-10-14(21-3)11-9-13)19-17(22)20-16-7-5-6-12(2)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,22)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 315.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).