1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea

C12H16FN3OS — CID 43581015

IUPAC1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-12(2,3)16-11(17)15-8-6-4-5-7(13)9(8)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17)
InChIKeyMSFWCWXVGWHPTB-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.38
Rot. Bonds2

About 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea

1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea (PubChem CID 43581015) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
PubChem CID43581015
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-12(2,3)16-11(17)15-8-6-4-5-7(13)9(8)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17)
InChIKeyMSFWCWXVGWHPTB-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea?
The IUPAC name of 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea (CID 43581015) is 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea is CC(C)(C)NC(=O)Nc1cccc(F)c1C(N)=S.
What is the InChIKey of 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea?
The InChIKey is MSFWCWXVGWHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-12(2,3)16-11(17)15-8-6-4-5-7(13)9(8)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea?
1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea has a molecular weight of 269.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea is sourced from PubChem (CID 43581015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).