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

C14H19Cl3N4OS — CID 2109443

IUPAC1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3N4OS/c15-10-8-11(16)13(12(17)9-10)19-20-14(23)18-2-1-3-21-4-6-22-7-5-21/h8-9,19H,1-7H2,(H2,18,20,23)
InChIKeyHRBNAIMSZXFIKR-UHFFFAOYSA-N
MW397.76 g/mol
LogP3.16
Rot. Bonds6

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

1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2109443) has the molecular formula C14H19Cl3N4OS and a molecular weight of 397.76 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2109443
Molecular FormulaC14H19Cl3N4OS
Molecular Weight397.76 g/mol
Exact Mass396.03
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3N4OS/c15-10-8-11(16)13(12(17)9-10)19-20-14(23)18-2-1-3-21-4-6-22-7-5-21/h8-9,19H,1-7H2,(H2,18,20,23)
InChIKeyHRBNAIMSZXFIKR-UHFFFAOYSA-N
XLogP3.16
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-Morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2448714
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004
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-(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
1-(3-Morpholin-4-ium-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2109442
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea (CID 2109443) is 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NCCCN1CCOCC1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is HRBNAIMSZXFIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N4OS/c15-10-8-11(16)13(12(17)9-10)19-20-14(23)18-2-1-3-21-4-6-22-7-5-21/h8-9,19H,1-7H2,(H2,18,20,23).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 397.76 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2109443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).