1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea

C16H19N3OS — CID 142715572

IUPAC1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ncccc1OCc1ccccc1
InChIInChI=1S/C16H19N3OS/c1-12(2)18-16(21)19-15-14(9-6-10-17-15)20-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyDBBWIBFRWQTQIA-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea

1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea (PubChem CID 142715572) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
PubChem CID142715572
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ncccc1OCc1ccccc1
InChIInChI=1S/C16H19N3OS/c1-12(2)18-16(21)19-15-14(9-6-10-17-15)20-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyDBBWIBFRWQTQIA-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-phenyl-3-(3-phenylmethoxy-2-pyridinyl)thiourea
CID 11674430
2-phenoxy-N-(3-phenylmethoxy-2-pyridinyl)propanamide
CID 73441719
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
N-(3-phenylmethoxy-2-pyridinyl)cyclopropanecarboxamide
CID 3532731
1-(3-methoxy-2-pyridinyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714699
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100707457
2-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoic acid
CID 11602993
ethyl N-[1-[(3-phenylmethoxy-2-pyridinyl)amino]ethenyl]carbamate
CID 139362692
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
3,5-ditert-butyl-4-hydroxy-N-(3-phenylmethoxy-2-pyridinyl)benzamide
CID 139945086
N-[3-[(2-methylphenyl)methoxy]-2-pyridinyl]-2-phenylacetamide
CID 84558977
1-[2-(hydroxyamino)-2-oxoethyl]-N-(3-phenylmethoxy-2-pyridinyl)cyclohexane-1-carboxamide
CID 139789926

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea (CID 142715572) is 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ncccc1OCc1ccccc1.
What is the InChIKey of 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea?
The InChIKey is DBBWIBFRWQTQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12(2)18-16(21)19-15-14(9-6-10-17-15)20-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea?
1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea has a molecular weight of 301.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 142715572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).