1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea

C13H15F6N3S — CID 22302786

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea
SMILESCC(C)(C)NN(C(N)=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F6N3S/c1-11(2,3)21-22(10(20)23)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,21H,1-3H3,(H2,20,23)
InChIKeyYMADRQNQVTUDQF-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.08
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea (PubChem CID 22302786) has the molecular formula C13H15F6N3S and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea
PubChem CID22302786
Molecular FormulaC13H15F6N3S
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea
SMILESCC(C)(C)NN(C(N)=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F6N3S/c1-11(2,3)21-22(10(20)23)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,21H,1-3H3,(H2,20,23)
InChIKeyYMADRQNQVTUDQF-UHFFFAOYSA-N
XLogP4.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-1-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]thiourea
CID 22308104
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylhydroxylamine
CID 137418148
2-bromo-N'-tert-butyl-N-[2,6-dimethyl-4-(trifluoromethyl)phenyl]acetohydrazide
CID 175940649
1-hydroxy-2-[N-methyl-3,5-bis(trifluoromethyl)anilino]guanidine
CID 10403451
3-tert-butyl-N,N-dimethyl-5-(trifluoromethyl)aniline
CID 59709261
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
CID 57036835
1-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]thiourea
CID 174270085
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
CID 58868333
3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxybutanamide
CID 89166264
1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
CID 138738964

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea (CID 22302786) is 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea is CC(C)(C)NN(C(N)=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea?
The InChIKey is YMADRQNQVTUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3S/c1-11(2,3)21-22(10(20)23)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,21H,1-3H3,(H2,20,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea has a molecular weight of 359.34 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(tert-butylamino)thiourea is sourced from PubChem (CID 22302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).