N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide

C13H18FN3OS — CID 115356360

IUPACN-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-13(2,3)17-11(18)7-16-10-5-4-8(12(15)19)6-9(10)14/h4-6,16H,7H2,1-3H3,(H2,15,19)(H,17,18)
InChIKeyHIMUFBSBZPJWNQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.79
Rot. Bonds4

About N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide

N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide (PubChem CID 115356360) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
PubChem CID115356360
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC NameN-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-13(2,3)17-11(18)7-16-10-5-4-8(12(15)19)6-9(10)14/h4-6,16H,7H2,1-3H3,(H2,15,19)(H,17,18)
InChIKeyHIMUFBSBZPJWNQ-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
2-(4-amino-2-fluoro-5-methoxyanilino)-N-tert-butylacetamide
CID 107259478

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide (CID 115356360) is N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide is CC(C)(C)NC(=O)CNc1ccc(C(N)=S)cc1F.
What is the InChIKey of N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide?
The InChIKey is HIMUFBSBZPJWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-13(2,3)17-11(18)7-16-10-5-4-8(12(15)19)6-9(10)14/h4-6,16H,7H2,1-3H3,(H2,15,19)(H,17,18).
What are the key properties of N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide?
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide has a molecular weight of 283.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide is sourced from PubChem (CID 115356360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).