1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea

C9H8BrF3N2S — CID 115662372

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3N2S/c1-14-8(16)15-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H2,14,15,16)
InChIKeyYECKPARCCNDBBZ-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.38
Rot. Bonds1

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

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea (PubChem CID 115662372) has the molecular formula C9H8BrF3N2S and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
PubChem CID115662372
Molecular FormulaC9H8BrF3N2S
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3N2S/c1-14-8(16)15-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H2,14,15,16)
InChIKeyYECKPARCCNDBBZ-UHFFFAOYSA-N
XLogP3.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.38
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-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 65491424
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea (CID 115662372) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea is CNC(=S)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea?
The InChIKey is YECKPARCCNDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2S/c1-14-8(16)15-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H2,14,15,16).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea has a molecular weight of 313.14 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 115662372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).