2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide

C12H16FN3OS — CID 63674904

IUPAC2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(13)5-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyDTMUBCJDLXSYDS-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.16
Rot. Bonds5

About 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide

2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide (PubChem CID 63674904) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
PubChem CID63674904
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H16FN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(13)5-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyDTMUBCJDLXSYDS-UHFFFAOYSA-N
XLogP1.16
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
CID 54989181
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylanilino]acetamide
CID 63071874
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
5-fluoro-2-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79704767
methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
CID 54987497
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide?
The IUPAC name of 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide (CID 63674904) is 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide.
What is the SMILES notation for 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide?
The canonical SMILES for 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide is CC(C)N(CC(N)=O)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide?
The InChIKey is DTMUBCJDLXSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(13)5-9(10)12(15)18/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide?
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide has a molecular weight of 269.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide is sourced from PubChem (CID 63674904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).