1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea

C18H23N3OS — CID 133215604

IUPAC1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
SMILESCOc1ccc(NC(=S)NC(CC(C)C)c2ccccc2)cn1
InChIInChI=1S/C18H23N3OS/c1-13(2)11-16(14-7-5-4-6-8-14)21-18(23)20-15-9-10-17(22-3)19-12-15/h4-10,12-13,16H,11H2,1-3H3,(H2,20,21,23)
InChIKeyVLBUZUCCCRRAPB-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.16
Rot. Bonds6

About 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea

1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea (PubChem CID 133215604) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
PubChem CID133215604
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
SMILESCOc1ccc(NC(=S)NC(CC(C)C)c2ccccc2)cn1
InChIInChI=1S/C18H23N3OS/c1-13(2)11-16(14-7-5-4-6-8-14)21-18(23)20-15-9-10-17(22-3)19-12-15/h4-10,12-13,16H,11H2,1-3H3,(H2,20,21,23)
InChIKeyVLBUZUCCCRRAPB-UHFFFAOYSA-N
XLogP4.16
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.16
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-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[(2R)-butan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 94841351
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216330
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100653732
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-(6-methoxy-3-pyridinyl)-3-(1-phenylethyl)urea
CID 47139416
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100580772
N-[(1S)-3-[(6-methoxy-3-pyridinyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 9210815
1-(6-methoxy-3-pyridinyl)-3-propylthiourea
CID 42992989

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea (CID 133215604) is 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea is COc1ccc(NC(=S)NC(CC(C)C)c2ccccc2)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea?
The InChIKey is VLBUZUCCCRRAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(2)11-16(14-7-5-4-6-8-14)21-18(23)20-15-9-10-17(22-3)19-12-15/h4-10,12-13,16H,11H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea?
1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea has a molecular weight of 329.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea is sourced from PubChem (CID 133215604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).