1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea

C10H10F3N3OS — CID 17372253

IUPAC1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3OS/c1-6(17)15-16-9(18)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)(H2,14,16,18)
InChIKeyLKFWZYZXWUFLDQ-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.04
Rot. Bonds1

About 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea

1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17372253) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17372253
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N3OS/c1-6(17)15-16-9(18)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)(H2,14,16,18)
InChIKeyLKFWZYZXWUFLDQ-UHFFFAOYSA-N
XLogP2.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17372253) is 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea is CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LKFWZYZXWUFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-6(17)15-16-9(18)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea?
1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 277.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17372253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).