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

C13H17ClF3N5OS — CID 2420766

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCCN2CCOCC2)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)
InChIKeyYIUHBDGPDRNQFJ-UHFFFAOYSA-N
MW383.83 g/mol
LogP1.88
Rot. Bonds5

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

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 2420766) has the molecular formula C13H17ClF3N5OS and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID2420766
Molecular FormulaC13H17ClF3N5OS
Molecular Weight383.83 g/mol
Exact Mass383.08
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFC(F)(F)c1cnc(NNC(=S)NCCN2CCOCC2)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)
InChIKeyYIUHBDGPDRNQFJ-UHFFFAOYSA-N
XLogP1.88
TPSA61.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ylethyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea (CID 2420766) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea is FC(F)(F)c1cnc(NNC(=S)NCCN2CCOCC2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YIUHBDGPDRNQFJ-UHFFFAOYSA-N. 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).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 383.83 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 2420766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).