1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea

C12H14Cl2N4O2S — CID 155190716

IUPAC1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CC1(c2cc(Cl)nc(Cl)c2)COC1)C(N)=S
InChIInChI=1S/C12H14Cl2N4O2S/c1-18(11(15)21)17-10(19)4-12(5-20-6-12)7-2-8(13)16-9(14)3-7/h2-3H,4-6H2,1H3,(H2,15,21)(H,17,19)
InChIKeyIHYIHAITSJWUFL-UHFFFAOYSA-N
MW349.24 g/mol
LogP1.25
Rot. Bonds3

About 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea

1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea (PubChem CID 155190716) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea
PubChem CID155190716
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea
SMILESCN(NC(=O)CC1(c2cc(Cl)nc(Cl)c2)COC1)C(N)=S
InChIInChI=1S/C12H14Cl2N4O2S/c1-18(11(15)21)17-10(19)4-12(5-20-6-12)7-2-8(13)16-9(14)3-7/h2-3H,4-6H2,1H3,(H2,15,21)(H,17,19)
InChIKeyIHYIHAITSJWUFL-UHFFFAOYSA-N
XLogP1.25
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea?
The IUPAC name of 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea (CID 155190716) is 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea.
What is the SMILES notation for 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea?
The canonical SMILES for 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea is CN(NC(=O)CC1(c2cc(Cl)nc(Cl)c2)COC1)C(N)=S.
What is the InChIKey of 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea?
The InChIKey is IHYIHAITSJWUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-18(11(15)21)17-10(19)4-12(5-20-6-12)7-2-8(13)16-9(14)3-7/h2-3H,4-6H2,1H3,(H2,15,21)(H,17,19).
What are the key properties of 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea?
1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea has a molecular weight of 349.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea is sourced from PubChem (CID 155190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).