1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea

C13H14F6N2S — CID 2797638

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2S/c1-11(2,3)21-10(22)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H2,20,21,22)
InChIKeyRSNSNNFLPIBEIB-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.30
Rot. Bonds2

About 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea

1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea (PubChem CID 2797638) has the molecular formula C13H14F6N2S and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
PubChem CID2797638
Molecular FormulaC13H14F6N2S
Molecular Weight344.32 g/mol
Exact Mass344.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2S/c1-11(2,3)21-10(22)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H2,20,21,22)
InChIKeyRSNSNNFLPIBEIB-UHFFFAOYSA-N
XLogP4.30
TPSA56.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity377

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea?
The IUPAC name of 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea (CID 2797638) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea?
The canonical SMILES for 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea is CC(C)(C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea?
The InChIKey is RSNSNNFLPIBEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2S/c1-11(2,3)21-10(22)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea?
1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea has a molecular weight of 344.32 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-Bis(trifluoromethyl)phenyl]-3-tert-butylthiourea is sourced from PubChem (CID 2797638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).