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

C14H19F3N2S — CID 4159827

IUPAC1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(NC(=S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C14H19F3N2S/c1-9(13(2,3)4)18-12(20)19-11-7-5-6-10(8-11)14(15,16)17/h5-9H,1-4H3,(H2,18,19,20)
InChIKeyWDOSJUOKMFKKIP-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.43
Rot. Bonds2

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

1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4159827) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4159827
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(NC(=S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C14H19F3N2S/c1-9(13(2,3)4)18-12(20)19-11-7-5-6-10(8-11)14(15,16)17/h5-9H,1-4H3,(H2,18,19,20)
InChIKeyWDOSJUOKMFKKIP-UHFFFAOYSA-N
XLogP4.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Desmethylfluometuron
CID 98771
Thiourea, (3-methylphenyl)-
CID 701727
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
3-Butyl-1-phenylthiourea
CID 3034183
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
1-(3-methylphenyl)-1H-imidazole-2-thiol
CID 2760654
1-Benzyl-3-phenyl-2-thiourea
CID 668300
3-(Trifluoromethyl)phenylthiourea
CID 735844
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4159827) is 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is CC(NC(=S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WDOSJUOKMFKKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-9(13(2,3)4)18-12(20)19-11-7-5-6-10(8-11)14(15,16)17/h5-9H,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 304.38 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4159827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).