1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea

C16H22F3N3OS — CID 4616601

IUPAC1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C16H22F3N3OS/c1-2-3-6-20-15(24)21-13-11-12(16(17,18)19)4-5-14(13)22-7-9-23-10-8-22/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,24)
InChIKeyXYNJIRHEBMYUOR-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.63
Rot. Bonds5

About 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea

1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 4616601) has the molecular formula C16H22F3N3OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID4616601
Molecular FormulaC16H22F3N3OS
Molecular Weight361.43 g/mol
Exact Mass361.14
IUPAC Name1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C16H22F3N3OS/c1-2-3-6-20-15(24)21-13-11-12(16(17,18)19)4-5-14(13)22-7-9-23-10-8-22/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,24)
InChIKeyXYNJIRHEBMYUOR-UHFFFAOYSA-N
XLogP3.63
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
2-butylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 112781252
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
3-[methyl-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 122073939
3-methylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 2541397
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
2-(3-morpholin-4-ylpropylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3514571
1-methyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-prop-2-enylurea
CID 86802255
2-(4-ethylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3921183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea (CID 4616601) is 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea is CCCCNC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XYNJIRHEBMYUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3OS/c1-2-3-6-20-15(24)21-13-11-12(16(17,18)19)4-5-14(13)22-7-9-23-10-8-22/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,24).
What are the key properties of 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea?
1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 361.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4616601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).