1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea

C14H19F3N2OS — CID 4303852

IUPAC1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCC(NC(=S)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H19F3N2OS/c1-9(13(2,3)4)18-12(21)19-10-5-7-11(8-6-10)20-14(15,16)17/h5-9H,1-4H3,(H2,18,19,21)
InChIKeyHTPBJOMKIMAFQA-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.31
Rot. Bonds3

About 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea

1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 4303852) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID4303852
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCC(NC(=S)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H19F3N2OS/c1-9(13(2,3)4)18-12(21)19-10-5-7-11(8-6-10)20-14(15,16)17/h5-9H,1-4H3,(H2,18,19,21)
InChIKeyHTPBJOMKIMAFQA-UHFFFAOYSA-N
XLogP4.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
1-(4-propan-2-ylphenyl)-3-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
CID 9158023
[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
CID 158447004
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 4303852) is 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea is CC(NC(=S)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is HTPBJOMKIMAFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(13(2,3)4)18-12(21)19-10-5-7-11(8-6-10)20-14(15,16)17/h5-9H,1-4H3,(H2,18,19,21).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 320.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 4303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).