N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide

C13H17F2N3OS — CID 107935158

IUPACN-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19)
InChIKeyABXQBTXMLDVZRZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.93
Rot. Bonds4

About N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide

N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide (PubChem CID 107935158) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
PubChem CID107935158
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC NameN-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19)
InChIKeyABXQBTXMLDVZRZ-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.93
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

2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
N-tert-butyl-2-(3-chloro-2-fluoroanilino)acetamide
CID 28879721
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide (CID 107935158) is N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide is CC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide?
The InChIKey is ABXQBTXMLDVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19).
What are the key properties of N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide?
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide has a molecular weight of 301.36 g/mol, XLogP of 1.93, 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-2,3-difluoroanilino)acetamide is sourced from PubChem (CID 107935158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).