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)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
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
LogP4.81
Rot. Bonds1

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)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
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
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.81
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

1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 115662372
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937

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)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
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 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 1 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).