1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea

C12H12F6N2S — CID 18322272

IUPAC1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea
SMILESCCCN(C(N)=S)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F6N2S/c1-2-5-20(10(19)21)9-6-7(11(13,14)15)3-4-8(9)12(16,17)18/h3-4,6H,2,5H2,1H3,(H2,19,21)
InChIKeyJPARUYZHBVIDPD-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.18
Rot. Bonds3

About 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea

1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea (PubChem CID 18322272) has the molecular formula C12H12F6N2S and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea.

Molecular Properties

Compound Name1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea
PubChem CID18322272
Molecular FormulaC12H12F6N2S
Molecular Weight330.30 g/mol
Exact Mass330.06
IUPAC Name1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea
SMILESCCCN(C(N)=S)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H12F6N2S/c1-2-5-20(10(19)21)9-6-7(11(13,14)15)3-4-8(9)12(16,17)18/h3-4,6H,2,5H2,1H3,(H2,19,21)
InChIKeyJPARUYZHBVIDPD-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea?
The IUPAC name of 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea (CID 18322272) is 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea.
What is the SMILES notation for 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea?
The canonical SMILES for 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea is CCCN(C(N)=S)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea?
The InChIKey is JPARUYZHBVIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2S/c1-2-5-20(10(19)21)9-6-7(11(13,14)15)3-4-8(9)12(16,17)18/h3-4,6H,2,5H2,1H3,(H2,19,21).
What are the key properties of 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea?
1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea has a molecular weight of 330.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(trifluoromethyl)phenyl]-1-propylthiourea is sourced from PubChem (CID 18322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).