1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea

C16H19N3OS — CID 133154726

IUPAC1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12-3-5-15(6-4-12)20-11-13(2)18-16(21)19-14-7-9-17-10-8-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyPQQXRZTXWKFKCK-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds5

About 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea

1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea (PubChem CID 133154726) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
PubChem CID133154726
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12-3-5-15(6-4-12)20-11-13(2)18-16(21)19-14-7-9-17-10-8-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyPQQXRZTXWKFKCK-UHFFFAOYSA-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-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 133154759
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea (CID 133154726) is 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea is Cc1ccc(OCC(C)NC(=S)Nc2ccncc2)cc1.
What is the InChIKey of 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The InChIKey is PQQXRZTXWKFKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-3-5-15(6-4-12)20-11-13(2)18-16(21)19-14-7-9-17-10-8-14/h3-10,13H,11H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea 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-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 133154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).