3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea

C18H23N3OS — CID 4103199

IUPAC3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1
InChIInChI=1S/C18H23N3OS/c1-13(2)21(14(3)15-9-7-8-12-19-15)18(23)20-16-10-5-6-11-17(16)22-4/h5-14H,1-4H3,(H,20,23)
InChIKeyYQXBMQKGEOHGFW-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.26
Rot. Bonds5

About 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea

3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea (PubChem CID 4103199) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea
PubChem CID4103199
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1
InChIInChI=1S/C18H23N3OS/c1-13(2)21(14(3)15-9-7-8-12-19-15)18(23)20-16-10-5-6-11-17(16)22-4/h5-14H,1-4H3,(H,20,23)
InChIKeyYQXBMQKGEOHGFW-UHFFFAOYSA-N
XLogP4.26
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea?
The IUPAC name of 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea (CID 4103199) is 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea is COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea?
The InChIKey is YQXBMQKGEOHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(2)21(14(3)15-9-7-8-12-19-15)18(23)20-16-10-5-6-11-17(16)22-4/h5-14H,1-4H3,(H,20,23).
What are the key properties of 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea?
3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea has a molecular weight of 329.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-propan-2-yl-1-(1-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 4103199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).