1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C13H18ClF3N5OS+ — CID 2420765

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCC[NH+]2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H17ClF3N5OS/c14-10-7-9(13(15,16)17)8-19-11(10)20-21-12(24)18-1-2-22-3-5-23-6-4-22/h7-8H,1-6H2,(H,19,20)(H2,18,21,24)/p+1
InChIKeyYIUHBDGPDRNQFJ-UHFFFAOYSA-O
MW384.84 g/mol
LogP0.46
Rot. Bonds5

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 2420765) has the molecular formula C13H18ClF3N5OS+ and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID2420765
Molecular FormulaC13H18ClF3N5OS+
Molecular Weight384.84 g/mol
Exact Mass384.09
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCC[NH+]2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H17ClF3N5OS/c14-10-7-9(13(15,16)17)8-19-11(10)20-21-12(24)18-1-2-22-3-5-23-6-4-22/h7-8H,1-6H2,(H,19,20)(H2,18,21,24)/p+1
InChIKeyYIUHBDGPDRNQFJ-UHFFFAOYSA-O
XLogP0.46
TPSA62.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 50.46
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 2420765) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is FC(F)(F)c1cnc(NNC(=S)NCC[NH+]2CCOCC2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is YIUHBDGPDRNQFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClF3N5OS/c14-10-7-9(13(15,16)17)8-19-11(10)20-21-12(24)18-1-2-22-3-5-23-6-4-22/h7-8H,1-6H2,(H,19,20)(H2,18,21,24)/p+1.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 384.84 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 2420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).