1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea

C10H12Cl3N3OS — CID 2380779

IUPAC1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESCOCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3N3OS/c1-17-3-2-14-10(18)16-15-9-7(12)4-6(11)5-8(9)13/h4-5,15H,2-3H2,1H3,(H2,14,16,18)
InChIKeyAJJPKPNTJZSVNK-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea

1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2380779) has the molecular formula C10H12Cl3N3OS and a molecular weight of 328.65 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2380779
Molecular FormulaC10H12Cl3N3OS
Molecular Weight328.65 g/mol
Exact Mass326.98
IUPAC Name1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESCOCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3N3OS/c1-17-3-2-14-10(18)16-15-9-7(12)4-6(11)5-8(9)13/h4-5,15H,2-3H2,1H3,(H2,14,16,18)
InChIKeyAJJPKPNTJZSVNK-UHFFFAOYSA-N
XLogP3.08
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(2-Morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2448714
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004
1-(2-Chloroanilino)-3-(2-methoxyethyl)thiourea
CID 2382535
(Methylamino)[2-(2,4,6-trichlorophenyl)hydrazino]methane-1-thione
CID 2432235
1-Propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
CID 2448697
1-(2,4-Dichlorophenyl)-3-morpholin-4-ylthiourea
CID 2958996
1-(Oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 3986728
1-(2-Methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
CID 7942427
N-(2,4-Dichlorophenyl)tetrahydro-4H-1,3,4-oxadiazine-4-carbothioamide
CID 19704695
N'-(4-chlorophenyl)morpholine-4-carbothiohydrazide
CID 149817002
1-(2,6-Dichloroanilino)-3-(2-hydroxyethyl)thiourea
CID 154126507

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea (CID 2380779) is 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea is COCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is AJJPKPNTJZSVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3N3OS/c1-17-3-2-14-10(18)16-15-9-7(12)4-6(11)5-8(9)13/h4-5,15H,2-3H2,1H3,(H2,14,16,18).
What are the key properties of 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 328.65 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2380779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).