1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea

C14H10F6N2OS — CID 2808212

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea
SMILESCc1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F6N2OS/c1-7-2-11(24-6-7)22-12(23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h2-6H,1H3,(H2,21,22,23)
InChIKeyDTCGWEDSKNWRON-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.74
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea (PubChem CID 2808212) has the molecular formula C14H10F6N2OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea
PubChem CID2808212
Molecular FormulaC14H10F6N2OS
Molecular Weight368.30 g/mol
Exact Mass368.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea
SMILESCc1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F6N2OS/c1-7-2-11(24-6-7)22-12(23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h2-6H,1H3,(H2,21,22,23)
InChIKeyDTCGWEDSKNWRON-UHFFFAOYSA-N
XLogP5.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea (CID 2808212) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea is Cc1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea?
The InChIKey is DTCGWEDSKNWRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2OS/c1-7-2-11(24-6-7)22-12(23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h2-6H,1H3,(H2,21,22,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylthiophen-2-yl)urea has a molecular weight of 368.30 g/mol, XLogP of 5.74, 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]-3-(4-methylthiophen-2-yl)urea is sourced from PubChem (CID 2808212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).