1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea

C13H17Cl3N4OS — CID 2448714

IUPAC1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl3N4OS/c14-9-7-10(15)12(11(16)8-9)18-19-13(22)17-1-2-20-3-5-21-6-4-20/h7-8,18H,1-6H2,(H2,17,19,22)
InChIKeyKQDOVRXBJRDNDD-UHFFFAOYSA-N
MW383.73 g/mol
LogP2.77
Rot. Bonds5

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

1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2448714) has the molecular formula C13H17Cl3N4OS and a molecular weight of 383.73 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2448714
Molecular FormulaC13H17Cl3N4OS
Molecular Weight383.73 g/mol
Exact Mass382.02
IUPAC Name1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl3N4OS/c14-9-7-10(15)12(11(16)8-9)18-19-13(22)17-1-2-20-3-5-21-6-4-20/h7-8,18H,1-6H2,(H2,17,19,22)
InChIKeyKQDOVRXBJRDNDD-UHFFFAOYSA-N
XLogP2.77
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779
1-(2-Chloroanilino)-3-(2-methoxyethyl)thiourea
CID 2382535
1-(2,4-Dichlorophenyl)-3-morpholin-4-ylthiourea
CID 2958996
1-(Oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 3986728
N'-(4-chlorophenyl)morpholine-4-carbothiohydrazide
CID 149817002
1-(2,6-Dichloroanilino)-3-(2-hydroxyethyl)thiourea
CID 154126507
1-(3-Morpholin-4-ium-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2109442
1-(3-Morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2109443
1-(2-Morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2448713
1-[[(2R)-oxolan-2-yl]methyl]-3-(2,4,6-trichloroanilino)thiourea
CID 2457991
1-[[(2S)-oxolan-2-yl]methyl]-3-(2,4,6-trichloroanilino)thiourea
CID 2457993
1-(3-Methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea
CID 4039667

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea (CID 2448714) is 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is KQDOVRXBJRDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N4OS/c14-9-7-10(15)12(11(16)8-9)18-19-13(22)17-1-2-20-3-5-21-6-4-20/h7-8,18H,1-6H2,(H2,17,19,22).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 383.73 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2448714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).