1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea

C16H17N3OS — CID 100596497

IUPAC1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2ccncc2)c1
InChIInChI=1S/C16H17N3OS/c1-2-10-20-15-5-3-4-14(11-15)19-16(21)18-12-13-6-8-17-9-7-13/h2-9,11H,1,10,12H2,(H2,18,19,21)
InChIKeyWGBPUYMRFJJJND-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 100596497) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID100596497
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2ccncc2)c1
InChIInChI=1S/C16H17N3OS/c1-2-10-20-15-5-3-4-14(11-15)19-16(21)18-12-13-6-8-17-9-7-13/h2-9,11H,1,10,12H2,(H2,18,19,21)
InChIKeyWGBPUYMRFJJJND-UHFFFAOYSA-N
XLogP3.13
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
N-[(3-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;dihydrochloride
CID 163327937
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100760335
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100763759
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513

Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 100596497) is 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea is C=CCOc1cccc(NC(=S)NCc2ccncc2)c1.
What is the InChIKey of 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is WGBPUYMRFJJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-10-20-15-5-3-4-14(11-15)19-16(21)18-12-13-6-8-17-9-7-13/h2-9,11H,1,10,12H2,(H2,18,19,21).
What are the key properties of 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 100596497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).