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

C13H18Cl3N4OS+ — CID 2448713

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)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)/p+1
InChIKeyKQDOVRXBJRDNDD-UHFFFAOYSA-O
MW384.74 g/mol
LogP1.35
Rot. Bonds5

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

1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2448713) has the molecular formula C13H18Cl3N4OS+ and a molecular weight of 384.74 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2448713
Molecular FormulaC13H18Cl3N4OS+
Molecular Weight384.74 g/mol
Exact Mass383.03
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)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)/p+1
InChIKeyKQDOVRXBJRDNDD-UHFFFAOYSA-O
XLogP1.35
TPSA49.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea (CID 2448713) is 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NCC[NH+]1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is KQDOVRXBJRDNDD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 384.74 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2448713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).