1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea

C9H8ClF3N2S — CID 2423615

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H8ClF3N2S/c1-14-8(16)15-7-4-5(9(11,12)13)2-3-6(7)10/h2-4H,1H3,(H2,14,15,16)
InChIKeyGPOSVEDKCNWDCT-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.28
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea (PubChem CID 2423615) has the molecular formula C9H8ClF3N2S and a molecular weight of 268.69 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea
PubChem CID2423615
Molecular FormulaC9H8ClF3N2S
Molecular Weight268.69 g/mol
Exact Mass268.00
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H8ClF3N2S/c1-14-8(16)15-7-4-5(9(11,12)13)2-3-6(7)10/h2-4H,1H3,(H2,14,15,16)
InChIKeyGPOSVEDKCNWDCT-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea (CID 2423615) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea is CNC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The InChIKey is GPOSVEDKCNWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2S/c1-14-8(16)15-7-4-5(9(11,12)13)2-3-6(7)10/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea has a molecular weight of 268.69 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 2423615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).