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

C16H23F3N2S — CID 17284648

IUPAC1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCC(C)N(C(=S)Nc1ccccc1C(F)(F)F)C(C)CC
InChIInChI=1S/C16H23F3N2S/c1-5-11(3)21(12(4)6-2)15(22)20-14-10-8-7-9-13(14)16(17,18)19/h7-12H,5-6H2,1-4H3,(H,20,22)
InChIKeyGUYNRGIUIJAUQY-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.30
Rot. Bonds5

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

1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17284648) has the molecular formula C16H23F3N2S and a molecular weight of 332.44 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17284648
Molecular FormulaC16H23F3N2S
Molecular Weight332.44 g/mol
Exact Mass332.15
IUPAC Name1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCC(C)N(C(=S)Nc1ccccc1C(F)(F)F)C(C)CC
InChIInChI=1S/C16H23F3N2S/c1-5-11(3)21(12(4)6-2)15(22)20-14-10-8-7-9-13(14)16(17,18)19/h7-12H,5-6H2,1-4H3,(H,20,22)
InChIKeyGUYNRGIUIJAUQY-UHFFFAOYSA-N
XLogP5.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 62315286
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
CID 18289668
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
3-[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 97324001
1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 63225617
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17284648) is 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is CCC(C)N(C(=S)Nc1ccccc1C(F)(F)F)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GUYNRGIUIJAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2S/c1-5-11(3)21(12(4)6-2)15(22)20-14-10-8-7-9-13(14)16(17,18)19/h7-12H,5-6H2,1-4H3,(H,20,22).
What are the key properties of 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 332.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17284648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).