1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

C14H15N3OS — CID 699995

IUPAC1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-13-6-4-12(5-7-13)17-14(19)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyQPSIXHFJPXAXBU-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 699995) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID699995
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-13-6-4-12(5-7-13)17-14(19)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyQPSIXHFJPXAXBU-UHFFFAOYSA-N
XLogP2.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 699995) is 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is QPSIXHFJPXAXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-13-6-4-12(5-7-13)17-14(19)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 699995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).