1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea

C18H23N3O2S — CID 133230923

IUPAC1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCOc1cccnc1NC(=S)NC(C)COc1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3O2S/c1-12-7-8-15(10-13(12)2)23-11-14(3)20-18(24)21-17-16(22-4)6-5-9-19-17/h5-10,14H,11H2,1-4H3,(H2,19,20,21,24)
InChIKeyTXFVFQLEEOWQLX-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.46
Rot. Bonds6

About 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea

1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea (PubChem CID 133230923) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
PubChem CID133230923
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCOc1cccnc1NC(=S)NC(C)COc1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3O2S/c1-12-7-8-15(10-13(12)2)23-11-14(3)20-18(24)21-17-16(22-4)6-5-9-19-17/h5-10,14H,11H2,1-4H3,(H2,19,20,21,24)
InChIKeyTXFVFQLEEOWQLX-UHFFFAOYSA-N
XLogP3.46
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100707457
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3-methoxy-2-pyridinyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714699
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea (CID 133230923) is 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea is COc1cccnc1NC(=S)NC(C)COc1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea?
The InChIKey is TXFVFQLEEOWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-7-8-15(10-13(12)2)23-11-14(3)20-18(24)21-17-16(22-4)6-5-9-19-17/h5-10,14H,11H2,1-4H3,(H2,19,20,21,24).
What are the key properties of 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea?
1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea has a molecular weight of 345.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea is sourced from PubChem (CID 133230923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).